GENERAL INFO

Title: 000002796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1151.03124501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8196 0.0570 0.5453 2.8724

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8119 -87.9055 -112.2895 -8.9152 1.4887 -2.3484

JOB |

Energies

Energy Value Units
SCF Done: -1151.03126704 Eh
Zero-point correction 0.243210 Eh
Thermal correction to Energy 0.259665 Eh
Thermal correction to Enthalpy 0.260609 Eh
Thermal correction to Gibbs Free Energy 0.197612 Eh
Sum of electronic and zero-point Energies -1150.788057 Eh
Sum of electronic and thermal Energies -1150.771602 Eh
Sum of electronic and thermal Enthalpies -1150.770658 Eh
Sum of electronic and thermal Free Energies -1150.833655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8034 0.3144 -0.5380 2.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6397 -85.8136 -112.3725 6.8487 -1.1996 -1.7089

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