GENERAL INFO

Title: 000075246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49201
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: -957.936832254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6364 1.0151 -0.0007 5.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7238 -74.1071 -85.5023 -3.9274 0.0029 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -957.936794857 Eh
Zero-point correction 0.145059 Eh
Thermal correction to Energy 0.155231 Eh
Thermal correction to Enthalpy 0.156175 Eh
Thermal correction to Gibbs Free Energy 0.108122 Eh
Sum of electronic and zero-point Energies -957.791735 Eh
Sum of electronic and thermal Energies -957.781564 Eh
Sum of electronic and thermal Enthalpies -957.780620 Eh
Sum of electronic and thermal Free Energies -957.828673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5759 -1.3068 0.0007 5.7270

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3696 -74.7012 -85.5012 4.4465 -0.0026 0.0004

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