GENERAL INFO

Title: 000295479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21ClN2O
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: -1189.85212191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7627 -1.5155 -2.5001 4.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2686 -123.3337 -111.5907 -3.2018 -6.3944 1.9976

JOB |

Energies

Energy Value Units
SCF Done: -1189.85202979 Eh
Zero-point correction 0.326522 Eh
Thermal correction to Energy 0.346832 Eh
Thermal correction to Enthalpy 0.347776 Eh
Thermal correction to Gibbs Free Energy 0.272628 Eh
Sum of electronic and zero-point Energies -1189.525508 Eh
Sum of electronic and thermal Energies -1189.505198 Eh
Sum of electronic and thermal Enthalpies -1189.504254 Eh
Sum of electronic and thermal Free Energies -1189.579402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6098 1.8859 -2.4740 4.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8634 -123.2589 -111.9089 -3.3522 5.9351 -2.7191

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