GENERAL INFO

Title: 000053377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 1 O 3
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: -1264.01979514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3987 0.0794 0.7916 1.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2936 -124.3344 -117.4597 -15.5999 1.2450 -3.3294

JOB |

Energies

Energy Value Units
SCF Done: -1264.01981822 Eh
Zero-point correction 0.241333 Eh
Thermal correction to Energy 0.258957 Eh
Thermal correction to Enthalpy 0.259902 Eh
Thermal correction to Gibbs Free Energy 0.192676 Eh
Sum of electronic and zero-point Energies -1263.778485 Eh
Sum of electronic and thermal Energies -1263.760861 Eh
Sum of electronic and thermal Enthalpies -1263.759917 Eh
Sum of electronic and thermal Free Energies -1263.827143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3931 -0.0068 0.8046 1.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3060 -122.1894 -117.2211 -17.7111 -1.9510 3.2767

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