GENERAL INFO

Title: 000031987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 1 N 2 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: -1150.57186346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4368 0.3898 4.4241 5.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7087 -100.8720 -115.3724 -7.1466 13.2828 3.8051

JOB |

Energies

Energy Value Units
SCF Done: -1150.57178394 Eh
Zero-point correction 0.297706 Eh
Thermal correction to Energy 0.316587 Eh
Thermal correction to Enthalpy 0.317531 Eh
Thermal correction to Gibbs Free Energy 0.248574 Eh
Sum of electronic and zero-point Energies -1150.274077 Eh
Sum of electronic and thermal Energies -1150.255197 Eh
Sum of electronic and thermal Enthalpies -1150.254253 Eh
Sum of electronic and thermal Free Energies -1150.323210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7719 1.0315 4.0306 5.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0950 -104.1087 -108.4617 -10.3407 -6.7260 -5.9581

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