GENERAL INFO

Title: 000081106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -923.232132613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4497 1.9758 -1.6481 2.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0301 -80.4443 -87.9780 -5.3052 4.6927 6.0073

JOB |

Energies

Energy Value Units
SCF Done: -923.232150766 Eh
Zero-point correction 0.191449 Eh
Thermal correction to Energy 0.202648 Eh
Thermal correction to Enthalpy 0.203592 Eh
Thermal correction to Gibbs Free Energy 0.153639 Eh
Sum of electronic and zero-point Energies -923.040702 Eh
Sum of electronic and thermal Energies -923.029503 Eh
Sum of electronic and thermal Enthalpies -923.028559 Eh
Sum of electronic and thermal Free Energies -923.078512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0055 1.8960 1.4892 2.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8841 -77.1816 -86.7707 5.9212 5.4548 -4.6141

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