GENERAL INFO

Title: 000037207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: -1071.09053157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7449 1.6930 0.0001 1.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5586 -89.8052 -97.5615 -6.2275 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1071.09055737 Eh
Zero-point correction 0.154315 Eh
Thermal correction to Energy 0.165610 Eh
Thermal correction to Enthalpy 0.166554 Eh
Thermal correction to Gibbs Free Energy 0.116413 Eh
Sum of electronic and zero-point Energies -1070.936242 Eh
Sum of electronic and thermal Energies -1070.924947 Eh
Sum of electronic and thermal Enthalpies -1070.924003 Eh
Sum of electronic and thermal Free Energies -1070.974144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9598 1.5807 -0.0001 1.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9648 -87.2930 -97.5638 7.4143 0.0003 0.0003

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