GENERAL INFO

Title: terbacil_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403023
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H13ClN2O2
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: -1071.19835966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8483 2.9547 1.2795 3.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3688 -96.8947 -91.8473 13.8076 -0.9424 -0.2938

JOB |

Energies

Energy Value Units
SCF Done: -1071.19835966 Eh
Zero-point correction 0.216153 Eh
Thermal correction to Energy 0.230859 Eh
Thermal correction to Enthalpy 0.231803 Eh
Thermal correction to Gibbs Free Energy 0.173890 Eh
Sum of electronic and zero-point Energies -1070.982206 Eh
Sum of electronic and thermal Energies -1070.967501 Eh
Sum of electronic and thermal Enthalpies -1070.966557 Eh
Sum of electronic and thermal Free Energies -1071.024470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8483 2.9547 1.2795 3.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3688 -96.8947 -91.8473 13.8076 -0.9424 -0.2938

JOB |

Energies

Energy Value Units
SCF Done: -1071.19835966 Eh

Energy Value Units
HF -1071.1983597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8483 2.9547 1.2795 3.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3688 -96.8947 -91.8473 13.8076 -0.9424 -0.2938

JOB |

Energies

Energy Value Units
SCF Done: -1071.19835966 Eh

Energy Value Units
HF -1071.1983597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8483 2.9547 1.2795 3.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3688 -96.8947 -91.8473 13.8076 -0.9424 -0.2938

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1071.24526501 Eh

Energy Value Units
HF -1071.245265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7886 2.8880 1.2543 3.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6096 -96.5651 -91.4527 13.5681 -0.9404 -0.2426

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