GENERAL INFO

Title: chloranocryl_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403214
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl2NO
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: -1437.06885564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0412 2.4524 0.0194 3.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5496 -94.5106 -98.3234 10.6077 1.0066 -0.5853

JOB |

Energies

Energy Value Units
SCF Done: -1437.06885564 Eh
Zero-point correction 0.168762 Eh
Thermal correction to Energy 0.182364 Eh
Thermal correction to Enthalpy 0.183308 Eh
Thermal correction to Gibbs Free Energy 0.126630 Eh
Sum of electronic and zero-point Energies -1436.900093 Eh
Sum of electronic and thermal Energies -1436.886492 Eh
Sum of electronic and thermal Enthalpies -1436.885548 Eh
Sum of electronic and thermal Free Energies -1436.942225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0412 2.4525 0.0194 3.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5496 -94.5106 -98.3234 10.6077 1.0066 -0.5853

JOB |

Energies

Energy Value Units
SCF Done: -1437.06885564 Eh

Energy Value Units
HF -1437.0688556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0412 2.4524 0.0194 3.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5496 -94.5106 -98.3234 10.6077 1.0066 -0.5853

JOB |

Energies

Energy Value Units
SCF Done: -1437.06885564 Eh

Energy Value Units
HF -1437.0688556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0412 2.4524 0.0194 3.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5496 -94.5106 -98.3234 10.6077 1.0066 -0.5853

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1437.11607850 Eh

Energy Value Units
HF -1437.1160785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0141 2.4022 0.0156 3.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2528 -94.5097 -97.7947 10.3670 0.9422 -0.5925

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