GENERAL INFO

Title: 000165881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103711
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: -1187.47606223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3616 -1.7518 -0.3986 2.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6344 -60.4066 -60.6820 2.5024 0.8831 0.1675

JOB |

Energies

Energy Value Units
SCF Done: -1187.47609910 Eh
Zero-point correction 0.145314 Eh
Thermal correction to Energy 0.155616 Eh
Thermal correction to Enthalpy 0.156560 Eh
Thermal correction to Gibbs Free Energy 0.107553 Eh
Sum of electronic and zero-point Energies -1187.330785 Eh
Sum of electronic and thermal Energies -1187.320483 Eh
Sum of electronic and thermal Enthalpies -1187.319539 Eh
Sum of electronic and thermal Free Energies -1187.368547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3506 1.8017 0.1070 2.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7270 -59.7644 -60.7519 2.6498 -0.2299 -0.0507

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