GENERAL INFO

Title: 000249544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15ClO2
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: -999.769998959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4809 0.2727 2.2151 2.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1253 -87.5399 -88.3641 -3.9467 4.3086 -3.8161

JOB |

Energies

Energy Value Units
SCF Done: -999.769874733 Eh
Zero-point correction 0.231721 Eh
Thermal correction to Energy 0.245315 Eh
Thermal correction to Enthalpy 0.246259 Eh
Thermal correction to Gibbs Free Energy 0.189043 Eh
Sum of electronic and zero-point Energies -999.538154 Eh
Sum of electronic and thermal Energies -999.524560 Eh
Sum of electronic and thermal Enthalpies -999.523615 Eh
Sum of electronic and thermal Free Energies -999.580832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2995 -0.3356 -2.2383 2.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2376 -85.1583 -89.0863 5.2906 4.0768 3.8162

Report data Creative Commons License
This HTML file Creative Commons License