GENERAL INFO

Title: 000081922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52618
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: -267.508411745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2281 -1.6150 -0.2704 2.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9736 -37.0479 -39.7353 -0.7528 0.3630 -0.7054

JOB |

Energies

Energy Value Units
SCF Done: -267.508403973 Eh
Zero-point correction 0.138031 Eh
Thermal correction to Energy 0.146035 Eh
Thermal correction to Enthalpy 0.146980 Eh
Thermal correction to Gibbs Free Energy 0.106469 Eh
Sum of electronic and zero-point Energies -267.370373 Eh
Sum of electronic and thermal Energies -267.362369 Eh
Sum of electronic and thermal Enthalpies -267.361424 Eh
Sum of electronic and thermal Free Energies -267.401935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1974 1.5696 0.5413 2.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0806 -36.9335 -39.8556 0.8236 -0.3121 -0.2002

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