GENERAL INFO

Title: 000128588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 O 2
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: -1075.89784230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0483 -0.7278 -1.6656 2.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0504 -94.7341 -91.6414 0.0342 7.7734 -8.6059

JOB |

Energies

Energy Value Units
SCF Done: -1075.89784360 Eh
Zero-point correction 0.240794 Eh
Thermal correction to Energy 0.256955 Eh
Thermal correction to Enthalpy 0.257899 Eh
Thermal correction to Gibbs Free Energy 0.195849 Eh
Sum of electronic and zero-point Energies -1075.657049 Eh
Sum of electronic and thermal Energies -1075.640888 Eh
Sum of electronic and thermal Enthalpies -1075.639944 Eh
Sum of electronic and thermal Free Energies -1075.701995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0605 0.3615 -1.7670 2.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7203 -90.6840 -96.1756 -2.0945 -8.1797 8.1296

Report data Creative Commons License
This HTML file Creative Commons License