GENERAL INFO

Title: 000169302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -1036.40547887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5157 2.9365 1.9878 3.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0465 -95.8414 -94.1116 -5.6071 -6.8691 -1.9823

JOB |

Energies

Energy Value Units
SCF Done: -1036.40546348 Eh
Zero-point correction 0.200344 Eh
Thermal correction to Energy 0.213265 Eh
Thermal correction to Enthalpy 0.214209 Eh
Thermal correction to Gibbs Free Energy 0.158280 Eh
Sum of electronic and zero-point Energies -1036.205120 Eh
Sum of electronic and thermal Energies -1036.192198 Eh
Sum of electronic and thermal Enthalpies -1036.191254 Eh
Sum of electronic and thermal Free Energies -1036.247184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0913 3.0185 1.1771 3.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9613 -92.5516 -93.1688 -7.8057 -5.2609 -0.0781

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