GENERAL INFO

Title: 000135053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 O 2
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: -1072.28978735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9423 -4.3602 1.2912 4.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0519 -92.4772 -91.7319 -6.4634 5.4558 -2.7716

JOB |

Energies

Energy Value Units
SCF Done: -1072.28974165 Eh
Zero-point correction 0.175327 Eh
Thermal correction to Energy 0.188147 Eh
Thermal correction to Enthalpy 0.189091 Eh
Thermal correction to Gibbs Free Energy 0.133469 Eh
Sum of electronic and zero-point Energies -1072.114415 Eh
Sum of electronic and thermal Energies -1072.101595 Eh
Sum of electronic and thermal Enthalpies -1072.100650 Eh
Sum of electronic and thermal Free Energies -1072.156272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0028 -4.4628 0.8013 4.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9146 -91.9403 -91.4357 -4.9074 4.2910 -3.6880

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