GENERAL INFO

Title: 000235087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClO2
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: -1188.85840738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7695 1.3424 -2.7382 4.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7276 -112.9382 -110.2867 1.4285 8.8995 -1.6566

JOB |

Energies

Energy Value Units
SCF Done: -1188.85841313 Eh
Zero-point correction 0.237778 Eh
Thermal correction to Energy 0.253851 Eh
Thermal correction to Enthalpy 0.254795 Eh
Thermal correction to Gibbs Free Energy 0.190533 Eh
Sum of electronic and zero-point Energies -1188.620635 Eh
Sum of electronic and thermal Energies -1188.604562 Eh
Sum of electronic and thermal Enthalpies -1188.603618 Eh
Sum of electronic and thermal Free Energies -1188.667880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6543 1.3471 2.8478 4.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8016 -113.6159 -110.3204 -2.0982 7.7325 0.3117

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