GENERAL INFO

Title: imazamethabenz-methyl_p_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431293
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H20N2O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -957.270446170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0051 2.3101 -1.3328 3.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5533 -118.3221 -131.2729 5.8668 3.5828 8.5985

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Energies

Energy Value Units
SCF Done: -957.270446170 Eh
Zero-point correction 0.337278 Eh
Thermal correction to Energy 0.358893 Eh
Thermal correction to Enthalpy 0.359837 Eh
Thermal correction to Gibbs Free Energy 0.285209 Eh
Sum of electronic and zero-point Energies -956.933168 Eh
Sum of electronic and thermal Energies -956.911553 Eh
Sum of electronic and thermal Enthalpies -956.910609 Eh
Sum of electronic and thermal Free Energies -956.985237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0051 2.3101 -1.3328 3.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5533 -118.3221 -131.2729 5.8668 3.5828 8.5985

JOB |

Energies

Energy Value Units
SCF Done: -957.270446169 Eh

Energy Value Units
HF -957.2704462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0051 2.3101 -1.3328 3.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5533 -118.3221 -131.2729 5.8668 3.5828 8.5985

JOB |

Energies

Energy Value Units
SCF Done: -957.270446169 Eh

Energy Value Units
HF -957.2704462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0051 2.3101 -1.3328 3.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5533 -118.3221 -131.2729 5.8668 3.5828 8.5985

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -957.335412540 Eh

Energy Value Units
HF -957.3354125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9909 2.3234 -1.3411 3.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5307 -118.6272 -130.7830 5.8574 3.5158 8.4747

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