GENERAL INFO

Title: 000086981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 1 N 1 O 1
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: -1095.27011817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2849 2.2135 1.1923 3.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7211 -97.5506 -106.7627 -13.5842 -7.3193 3.5635

JOB |

Energies

Energy Value Units
SCF Done: -1095.27007895 Eh
Zero-point correction 0.279352 Eh
Thermal correction to Energy 0.296955 Eh
Thermal correction to Enthalpy 0.297899 Eh
Thermal correction to Gibbs Free Energy 0.231942 Eh
Sum of electronic and zero-point Energies -1094.990727 Eh
Sum of electronic and thermal Energies -1094.973124 Eh
Sum of electronic and thermal Enthalpies -1094.972180 Eh
Sum of electronic and thermal Free Energies -1095.038137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3097 -2.3278 0.8893 3.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8159 -97.3600 -107.3225 -15.6941 5.2388 -2.3074

Report data Creative Commons License
This HTML file Creative Commons License