GENERAL INFO

Title: 000178518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -1072.30968139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7393 0.5214 -0.9723 3.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4576 -93.6670 -89.3262 -5.0072 -0.3722 -6.3570

JOB |

Energies

Energy Value Units
SCF Done: -1072.30966473 Eh
Zero-point correction 0.175899 Eh
Thermal correction to Energy 0.188495 Eh
Thermal correction to Enthalpy 0.189439 Eh
Thermal correction to Gibbs Free Energy 0.136843 Eh
Sum of electronic and zero-point Energies -1072.133765 Eh
Sum of electronic and thermal Energies -1072.121169 Eh
Sum of electronic and thermal Enthalpies -1072.120225 Eh
Sum of electronic and thermal Free Energies -1072.172822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7186 1.1720 -0.0061 3.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8553 -84.4807 -97.9058 -1.0995 -4.7325 1.7638

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