GENERAL INFO

Title: 000068048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 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: -629.079601770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7530 4.1826 -0.0022 4.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9727 -27.2812 -30.7923 -3.3648 -0.0032 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -629.079615516 Eh
Zero-point correction 0.036323 Eh
Thermal correction to Energy 0.040596 Eh
Thermal correction to Enthalpy 0.041540 Eh
Thermal correction to Gibbs Free Energy 0.009016 Eh
Sum of electronic and zero-point Energies -629.043293 Eh
Sum of electronic and thermal Energies -629.039020 Eh
Sum of electronic and thermal Enthalpies -629.038076 Eh
Sum of electronic and thermal Free Energies -629.070600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0412 4.0498 0.0007 4.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0160 -28.3702 -30.7922 -4.8296 -0.0062 0.0104

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