GENERAL INFO

Title: 000051341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1381.76177193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5419 0.5779 2.2731 2.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9823 -133.6919 -133.6039 -24.3926 -10.0992 -2.2826

JOB |

Energies

Energy Value Units
SCF Done: -1381.76173855 Eh
Zero-point correction 0.323289 Eh
Thermal correction to Energy 0.345068 Eh
Thermal correction to Enthalpy 0.346013 Eh
Thermal correction to Gibbs Free Energy 0.267474 Eh
Sum of electronic and zero-point Energies -1381.438450 Eh
Sum of electronic and thermal Energies -1381.416670 Eh
Sum of electronic and thermal Enthalpies -1381.415726 Eh
Sum of electronic and thermal Free Energies -1381.494264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6805 0.0913 2.3077 2.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2433 -131.2436 -136.3556 -20.7860 -16.6192 -3.2773

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