GENERAL INFO

Title: 000013183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10223
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: -267.506883134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.2595 0.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2349 -40.6737 -37.5582 1.6748 0.0004 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -267.506887234 Eh
Zero-point correction 0.138579 Eh
Thermal correction to Energy 0.146422 Eh
Thermal correction to Enthalpy 0.147366 Eh
Thermal correction to Gibbs Free Energy 0.106254 Eh
Sum of electronic and zero-point Energies -267.368308 Eh
Sum of electronic and thermal Energies -267.360465 Eh
Sum of electronic and thermal Enthalpies -267.359521 Eh
Sum of electronic and thermal Free Energies -267.400634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2595 0.0000 0.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1514 -37.4744 -40.7569 0.0000 -1.4186 0.0000

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