GENERAL INFO

Title: 000121510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1186.47202978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6399 1.5264 -1.0062 3.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5901 -123.9515 -104.6978 10.0038 -1.7172 -5.7014

JOB |

Energies

Energy Value Units
SCF Done: -1186.47199744 Eh
Zero-point correction 0.193225 Eh
Thermal correction to Energy 0.207654 Eh
Thermal correction to Enthalpy 0.208598 Eh
Thermal correction to Gibbs Free Energy 0.148916 Eh
Sum of electronic and zero-point Energies -1186.278772 Eh
Sum of electronic and thermal Energies -1186.264343 Eh
Sum of electronic and thermal Enthalpies -1186.263399 Eh
Sum of electronic and thermal Free Energies -1186.323082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4983 1.7088 1.0727 3.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9355 -121.7143 -104.2005 -13.5210 -1.3775 4.6950

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