GENERAL INFO

Title: 000064290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 Cl 1 N 3 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: -1280.97873665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9003 -0.4622 -0.8015 4.9869

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9894 -132.1686 -116.4163 0.2427 0.7283 -2.1696

JOB |

Energies

Energy Value Units
SCF Done: -1280.97866293 Eh
Zero-point correction 0.324814 Eh
Thermal correction to Energy 0.341294 Eh
Thermal correction to Enthalpy 0.342238 Eh
Thermal correction to Gibbs Free Energy 0.279189 Eh
Sum of electronic and zero-point Energies -1280.653849 Eh
Sum of electronic and thermal Energies -1280.637369 Eh
Sum of electronic and thermal Enthalpies -1280.636425 Eh
Sum of electronic and thermal Free Energies -1280.699474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9211 0.3225 0.7379 4.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1449 -132.3532 -116.1788 0.2232 -0.3937 -0.8395

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