GENERAL INFO

Title: 000010900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Cl 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: -997.217932539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0979 -33.6902 -38.7853 -0.6041 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -997.217922324 Eh
Zero-point correction 0.032600 Eh
Thermal correction to Energy 0.037306 Eh
Thermal correction to Enthalpy 0.038250 Eh
Thermal correction to Gibbs Free Energy 0.004214 Eh
Sum of electronic and zero-point Energies -997.185323 Eh
Sum of electronic and thermal Energies -997.180617 Eh
Sum of electronic and thermal Enthalpies -997.179672 Eh
Sum of electronic and thermal Free Energies -997.213709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1309 -33.6565 -38.7853 0.3389 0.0000 0.0000

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