GENERAL INFO

Title: 000041510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 1 Cl 7 O 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: -3752.20323616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2378 -1.2406 0.0027 1.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6971 -160.7391 -161.2832 -3.0143 0.0180 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -3752.20321171 Eh
Zero-point correction 0.093323 Eh
Thermal correction to Energy 0.111422 Eh
Thermal correction to Enthalpy 0.112366 Eh
Thermal correction to Gibbs Free Energy 0.043768 Eh
Sum of electronic and zero-point Energies -3752.109889 Eh
Sum of electronic and thermal Energies -3752.091790 Eh
Sum of electronic and thermal Enthalpies -3752.090846 Eh
Sum of electronic and thermal Free Energies -3752.159444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2059 -1.2465 -0.0026 1.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8248 -160.0949 -161.2829 2.9190 0.0062 0.0088

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