GENERAL INFO

Title: imazamethabenz-methyl_m_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431309
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: -957.271346607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5224 -2.1128 1.0003 5.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6150 -121.0979 -129.8446 10.0836 -2.7383 7.5294

JOB |

Energies

Energy Value Units
SCF Done: -957.271346607 Eh
Zero-point correction 0.337925 Eh
Thermal correction to Energy 0.359195 Eh
Thermal correction to Enthalpy 0.360140 Eh
Thermal correction to Gibbs Free Energy 0.286748 Eh
Sum of electronic and zero-point Energies -956.933422 Eh
Sum of electronic and thermal Energies -956.912151 Eh
Sum of electronic and thermal Enthalpies -956.911207 Eh
Sum of electronic and thermal Free Energies -956.984598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5224 -2.1128 1.0003 5.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6150 -121.0979 -129.8446 10.0835 -2.7383 7.5294

JOB |

Energies

Energy Value Units
SCF Done: -957.271346607 Eh

Energy Value Units
HF -957.2713466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5224 -2.1128 1.0003 5.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6150 -121.0979 -129.8446 10.0835 -2.7383 7.5294

JOB |

Energies

Energy Value Units
SCF Done: -957.271346607 Eh

Energy Value Units
HF -957.2713466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5224 -2.1128 1.0003 5.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6150 -121.0979 -129.8446 10.0835 -2.7383 7.5294

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -957.336228301 Eh

Energy Value Units
HF -957.3362283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5498 -2.1050 1.0196 6.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6881 -121.2575 -129.3910 9.8778 -2.5365 7.3940

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