GENERAL INFO

Title: 000030076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 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: -307.958980429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5720 -0.4555 -0.8022 1.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1395 -44.5423 -46.1686 -1.9838 1.7729 -0.3563

JOB |

Energies

Energy Value Units
SCF Done: -307.958962684 Eh
Zero-point correction 0.189720 Eh
Thermal correction to Energy 0.199383 Eh
Thermal correction to Enthalpy 0.200328 Eh
Thermal correction to Gibbs Free Energy 0.155310 Eh
Sum of electronic and zero-point Energies -307.769242 Eh
Sum of electronic and thermal Energies -307.759579 Eh
Sum of electronic and thermal Enthalpies -307.758635 Eh
Sum of electronic and thermal Free Energies -307.803653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5955 -0.3838 0.7932 1.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0949 -44.4851 -46.3989 2.1277 1.3418 0.1662

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