GENERAL INFO

Title: 000135711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 Cl 2 N 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: -1187.43213796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0027 -0.0001 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1450 -62.5916 -62.0971 0.4960 -10.0953 4.5147

JOB |

Energies

Energy Value Units
SCF Done: -1187.43212149 Eh
Zero-point correction 0.144524 Eh
Thermal correction to Energy 0.155091 Eh
Thermal correction to Enthalpy 0.156036 Eh
Thermal correction to Gibbs Free Energy 0.105739 Eh
Sum of electronic and zero-point Energies -1187.287598 Eh
Sum of electronic and thermal Energies -1187.277030 Eh
Sum of electronic and thermal Enthalpies -1187.276086 Eh
Sum of electronic and thermal Free Energies -1187.326382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0027 0.0000 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9064 -62.0901 -62.8376 0.6247 10.2813 -4.7928

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