GENERAL INFO

Title: 000174524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1189.06450269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7812 -0.1932 0.0001 6.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4440 -100.7685 -111.4891 0.1762 -0.0001 0.0110

JOB |

Energies

Energy Value Units
SCF Done: -1189.06450022 Eh
Zero-point correction 0.253243 Eh
Thermal correction to Energy 0.267131 Eh
Thermal correction to Enthalpy 0.268075 Eh
Thermal correction to Gibbs Free Energy 0.212558 Eh
Sum of electronic and zero-point Energies -1188.811257 Eh
Sum of electronic and thermal Energies -1188.797370 Eh
Sum of electronic and thermal Enthalpies -1188.796425 Eh
Sum of electronic and thermal Free Energies -1188.851942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7800 0.2315 -0.0005 6.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0561 -100.7564 -111.4891 0.0894 0.0021 -0.0115

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