GENERAL INFO

Title: 000023903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -306.767491467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6705 -1.0491 -1.3439 1.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1263 -45.9366 -43.2413 -1.8727 0.4481 0.8376

JOB |

Energies

Energy Value Units
SCF Done: -306.767491549 Eh
Zero-point correction 0.166693 Eh
Thermal correction to Energy 0.175967 Eh
Thermal correction to Enthalpy 0.176911 Eh
Thermal correction to Gibbs Free Energy 0.132419 Eh
Sum of electronic and zero-point Energies -306.600798 Eh
Sum of electronic and thermal Energies -306.591524 Eh
Sum of electronic and thermal Enthalpies -306.590580 Eh
Sum of electronic and thermal Free Energies -306.635072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6674 1.3470 1.0472 1.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1854 -43.3336 -46.1138 0.5148 -1.8247 0.6576

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