GENERAL INFO

Title: 000082727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52101
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: -307.984717559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3296 -1.0702 1.9908 2.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7728 -46.3664 -45.9284 1.8809 -2.9379 3.8664

JOB |

Energies

Energy Value Units
SCF Done: -307.984663066 Eh
Zero-point correction 0.190896 Eh
Thermal correction to Energy 0.200824 Eh
Thermal correction to Enthalpy 0.201768 Eh
Thermal correction to Gibbs Free Energy 0.155520 Eh
Sum of electronic and zero-point Energies -307.793767 Eh
Sum of electronic and thermal Energies -307.783839 Eh
Sum of electronic and thermal Enthalpies -307.782895 Eh
Sum of electronic and thermal Free Energies -307.829143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3508 0.8680 2.0834 2.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7079 -45.6362 -46.9266 1.5354 3.0387 -3.9248

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