GENERAL INFO

Title: 000067028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38948
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: -1072.29948944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5451 -0.2035 1.3643 1.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3511 -80.4757 -94.7066 7.4353 -3.2385 -5.8981

JOB |

Energies

Energy Value Units
SCF Done: -1072.29947121 Eh
Zero-point correction 0.174924 Eh
Thermal correction to Energy 0.188041 Eh
Thermal correction to Enthalpy 0.188985 Eh
Thermal correction to Gibbs Free Energy 0.134892 Eh
Sum of electronic and zero-point Energies -1072.124547 Eh
Sum of electronic and thermal Energies -1072.111430 Eh
Sum of electronic and thermal Enthalpies -1072.110486 Eh
Sum of electronic and thermal Free Energies -1072.164579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4099 1.1829 0.7952 1.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7388 -80.2374 -93.0286 6.8436 -2.3897 -7.3532

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