GENERAL INFO

Title: 000069633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -668.242990100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3607 1.4477 0.0000 1.9868

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2515 -35.2798 -36.8000 -4.3541 0.0009 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -668.243026210 Eh
Zero-point correction 0.060895 Eh
Thermal correction to Energy 0.066220 Eh
Thermal correction to Enthalpy 0.067164 Eh
Thermal correction to Gibbs Free Energy 0.031944 Eh
Sum of electronic and zero-point Energies -668.182131 Eh
Sum of electronic and thermal Energies -668.176806 Eh
Sum of electronic and thermal Enthalpies -668.175862 Eh
Sum of electronic and thermal Free Energies -668.211082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5478 1.2457 0.0000 1.9869

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4128 -33.9703 -36.8000 3.9860 0.0009 0.0007

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