GENERAL INFO

Title: 000284649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19ClO
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: -1117.28932864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7940 3.4690 -3.2594 5.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1079 -112.3476 -112.8357 -3.6954 3.0717 0.2316

JOB |

Energies

Energy Value Units
SCF Done: -1117.28931889 Eh
Zero-point correction 0.297772 Eh
Thermal correction to Energy 0.316341 Eh
Thermal correction to Enthalpy 0.317285 Eh
Thermal correction to Gibbs Free Energy 0.247775 Eh
Sum of electronic and zero-point Energies -1116.991547 Eh
Sum of electronic and thermal Energies -1116.972978 Eh
Sum of electronic and thermal Enthalpies -1116.972034 Eh
Sum of electronic and thermal Free Energies -1117.041544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4704 -4.8692 0.0582 5.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9222 -109.6181 -112.3829 6.4471 0.0660 0.1923

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