GENERAL INFO

Title: 000089342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58118
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: -267.516592343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7415 1.3197 -1.0757 1.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1134 -37.0040 -39.0527 -1.3427 -0.3904 -1.3788

JOB |

Energies

Energy Value Units
SCF Done: -267.516586161 Eh
Zero-point correction 0.138498 Eh
Thermal correction to Energy 0.146492 Eh
Thermal correction to Enthalpy 0.147436 Eh
Thermal correction to Gibbs Free Energy 0.106548 Eh
Sum of electronic and zero-point Energies -267.378089 Eh
Sum of electronic and thermal Energies -267.370094 Eh
Sum of electronic and thermal Enthalpies -267.369150 Eh
Sum of electronic and thermal Free Energies -267.410038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7430 1.4145 0.9466 1.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1809 -36.8832 -39.4163 1.3948 -0.4075 1.0363

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