GENERAL INFO

Title: 000070146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Cl 1 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: -957.927320512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2745 2.1801 0.1301 4.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3133 -70.6473 -87.5900 -5.7072 0.1292 -1.7759

JOB |

Energies

Energy Value Units
SCF Done: -957.927333351 Eh
Zero-point correction 0.144938 Eh
Thermal correction to Energy 0.155133 Eh
Thermal correction to Enthalpy 0.156077 Eh
Thermal correction to Gibbs Free Energy 0.108282 Eh
Sum of electronic and zero-point Energies -957.782396 Eh
Sum of electronic and thermal Energies -957.772201 Eh
Sum of electronic and thermal Enthalpies -957.771256 Eh
Sum of electronic and thermal Free Energies -957.819051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6186 1.2832 -0.2511 4.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1539 -69.4931 -86.7073 -1.6366 0.4470 -4.2587

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