GENERAL INFO

Title: 000018182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -267.562074917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8686 -1.8849 1.8791 3.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4104 -36.5076 -38.8616 -5.7102 5.0992 -2.0038

JOB |

Energies

Energy Value Units
SCF Done: -267.562079732 Eh
Zero-point correction 0.140345 Eh
Thermal correction to Energy 0.148162 Eh
Thermal correction to Enthalpy 0.149106 Eh
Thermal correction to Gibbs Free Energy 0.107939 Eh
Sum of electronic and zero-point Energies -267.421735 Eh
Sum of electronic and thermal Energies -267.413918 Eh
Sum of electronic and thermal Enthalpies -267.412973 Eh
Sum of electronic and thermal Free Energies -267.454141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6327 -2.8124 -0.0006 3.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3151 -37.0847 -39.7960 -8.1998 -0.2249 0.2875

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