GENERAL INFO

Title: 000100079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -1305.42598015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2073 -2.5834 2.2941 4.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5632 -117.4910 -120.6332 -7.1406 9.2927 3.3984

JOB |

Energies

Energy Value Units
SCF Done: -1305.42595581 Eh
Zero-point correction 0.300288 Eh
Thermal correction to Energy 0.319084 Eh
Thermal correction to Enthalpy 0.320028 Eh
Thermal correction to Gibbs Free Energy 0.249677 Eh
Sum of electronic and zero-point Energies -1305.125668 Eh
Sum of electronic and thermal Energies -1305.106872 Eh
Sum of electronic and thermal Enthalpies -1305.105927 Eh
Sum of electronic and thermal Free Energies -1305.176278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7615 -2.2059 2.9732 4.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5589 -117.0488 -125.2849 -6.5886 16.5698 3.9497

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