GENERAL INFO

Title: 000199207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1112.95317864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3038 -0.7616 0.9236 3.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4639 -101.7690 -95.2686 16.2865 -2.6215 -2.5716

JOB |

Energies

Energy Value Units
SCF Done: -1112.95318595 Eh
Zero-point correction 0.240685 Eh
Thermal correction to Energy 0.256406 Eh
Thermal correction to Enthalpy 0.257350 Eh
Thermal correction to Gibbs Free Energy 0.196990 Eh
Sum of electronic and zero-point Energies -1112.712501 Eh
Sum of electronic and thermal Energies -1112.696780 Eh
Sum of electronic and thermal Enthalpies -1112.695836 Eh
Sum of electronic and thermal Free Energies -1112.756196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1559 1.5274 -0.2427 3.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6412 -94.5447 -96.3513 -15.9072 0.3625 -1.0300

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