GENERAL INFO

Title: 000136334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69708
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: -267.512890812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0903 -0.0051 0.0002 0.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2366 -34.7020 -41.5381 -0.0305 -0.1349 -2.1382

JOB |

Energies

Energy Value Units
SCF Done: -267.512888230 Eh
Zero-point correction 0.144185 Eh
Thermal correction to Energy 0.149801 Eh
Thermal correction to Enthalpy 0.150745 Eh
Thermal correction to Gibbs Free Energy 0.115514 Eh
Sum of electronic and zero-point Energies -267.368704 Eh
Sum of electronic and thermal Energies -267.363088 Eh
Sum of electronic and thermal Enthalpies -267.362144 Eh
Sum of electronic and thermal Free Energies -267.397374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 -0.0904 0.0002 0.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6206 -34.2353 -41.6202 0.0218 -2.0025 0.1091

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