GENERAL INFO

Title: 000055293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -995.977547959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0363 -0.7117 -0.0001 0.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4473 -84.8438 -92.2537 3.7895 0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -995.977526711 Eh
Zero-point correction 0.151506 Eh
Thermal correction to Energy 0.161575 Eh
Thermal correction to Enthalpy 0.162519 Eh
Thermal correction to Gibbs Free Energy 0.115469 Eh
Sum of electronic and zero-point Energies -995.826020 Eh
Sum of electronic and thermal Energies -995.815952 Eh
Sum of electronic and thermal Enthalpies -995.815008 Eh
Sum of electronic and thermal Free Energies -995.862058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1435 -0.6974 0.0001 0.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8939 -83.0094 -92.2536 -5.7723 0.0004 -0.0002

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