GENERAL INFO

Title: 000091589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -997.165118860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5257 1.5304 -0.4384 2.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2227 -75.6219 -92.6734 9.1087 -2.5978 -0.1674

JOB |

Energies

Energy Value Units
SCF Done: -997.165118763 Eh
Zero-point correction 0.172078 Eh
Thermal correction to Energy 0.183707 Eh
Thermal correction to Enthalpy 0.184651 Eh
Thermal correction to Gibbs Free Energy 0.133583 Eh
Sum of electronic and zero-point Energies -996.993040 Eh
Sum of electronic and thermal Energies -996.981412 Eh
Sum of electronic and thermal Enthalpies -996.980468 Eh
Sum of electronic and thermal Free Energies -997.031536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5340 1.5182 -0.4333 2.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9982 -75.7396 -92.6818 9.8219 -2.7640 -0.1129

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