GENERAL INFO

Title: imazamethabenz-methyl_m_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431308
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: -957.270129788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4681 -1.9056 -1.4387 3.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1710 -119.4787 -131.8112 4.8154 -2.9745 -9.0105

JOB |

Energies

Energy Value Units
SCF Done: -957.270129788 Eh
Zero-point correction 0.337276 Eh
Thermal correction to Energy 0.358899 Eh
Thermal correction to Enthalpy 0.359843 Eh
Thermal correction to Gibbs Free Energy 0.285163 Eh
Sum of electronic and zero-point Energies -956.932853 Eh
Sum of electronic and thermal Energies -956.911231 Eh
Sum of electronic and thermal Enthalpies -956.910287 Eh
Sum of electronic and thermal Free Energies -956.984967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4681 -1.9056 -1.4387 3.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1710 -119.4787 -131.8112 4.8154 -2.9745 -9.0105

JOB |

Energies

Energy Value Units
SCF Done: -957.270129788 Eh

Energy Value Units
HF -957.2701298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4681 -1.9056 -1.4388 3.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1710 -119.4787 -131.8112 4.8154 -2.9745 -9.0105

JOB |

Energies

Energy Value Units
SCF Done: -957.270129788 Eh

Energy Value Units
HF -957.2701298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4681 -1.9056 -1.4388 3.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1710 -119.4787 -131.8112 4.8154 -2.9745 -9.0105

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -957.335139696 Eh

Energy Value Units
HF -957.3351397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4561 -1.9196 -1.4491 3.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1824 -119.7743 -131.2985 4.8100 -2.9285 -8.8829

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