GENERAL INFO

Title: 000213431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20ClNO2
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: -1361.85061492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4986 -3.1667 -0.4274 3.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1749 -144.7771 -134.5811 -1.9806 -3.8823 5.1805

JOB |

Energies

Energy Value Units
SCF Done: -1361.85050822 Eh
Zero-point correction 0.338811 Eh
Thermal correction to Energy 0.358565 Eh
Thermal correction to Enthalpy 0.359509 Eh
Thermal correction to Gibbs Free Energy 0.286801 Eh
Sum of electronic and zero-point Energies -1361.511697 Eh
Sum of electronic and thermal Energies -1361.491943 Eh
Sum of electronic and thermal Enthalpies -1361.490999 Eh
Sum of electronic and thermal Free Energies -1361.563707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9947 1.8436 -0.3038 3.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0433 -135.3991 -134.5103 -9.2569 0.6784 -6.9607

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