GENERAL INFO

Title: 000078618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52958
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: -267.489935625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5333 -1.0145 0.4107 1.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3570 -36.7196 -41.2163 2.9120 -1.1571 -2.7142

JOB |

Energies

Energy Value Units
SCF Done: -267.489904964 Eh
Zero-point correction 0.139340 Eh
Thermal correction to Energy 0.146618 Eh
Thermal correction to Enthalpy 0.147562 Eh
Thermal correction to Gibbs Free Energy 0.108586 Eh
Sum of electronic and zero-point Energies -267.350565 Eh
Sum of electronic and thermal Energies -267.343287 Eh
Sum of electronic and thermal Enthalpies -267.342343 Eh
Sum of electronic and thermal Free Energies -267.381318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3968 1.1944 -0.4143 1.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7950 -37.2856 -41.5089 -3.3101 1.2054 -2.2755

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