GENERAL INFO

Title: 000249267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClO2
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: -1075.91351089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4424 -0.5587 -1.7280 1.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4254 -99.1396 -98.8866 -7.0139 -1.4205 3.9798

JOB |

Energies

Energy Value Units
SCF Done: -1075.91348729 Eh
Zero-point correction 0.240390 Eh
Thermal correction to Energy 0.256905 Eh
Thermal correction to Enthalpy 0.257849 Eh
Thermal correction to Gibbs Free Energy 0.193802 Eh
Sum of electronic and zero-point Energies -1075.673098 Eh
Sum of electronic and thermal Energies -1075.656582 Eh
Sum of electronic and thermal Enthalpies -1075.655638 Eh
Sum of electronic and thermal Free Energies -1075.719686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6718 0.2876 1.7200 1.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0304 -96.0018 -97.8226 9.9477 1.7491 5.2629

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