GENERAL INFO

Title: 000066057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39684
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: -306.792050280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0048 -0.0266 0.0069 0.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5689 -40.1433 -47.7823 -0.7450 -2.2830 2.7043

JOB |

Energies

Energy Value Units
SCF Done: -306.792025147 Eh
Zero-point correction 0.171398 Eh
Thermal correction to Energy 0.178558 Eh
Thermal correction to Enthalpy 0.179502 Eh
Thermal correction to Gibbs Free Energy 0.140834 Eh
Sum of electronic and zero-point Energies -306.620627 Eh
Sum of electronic and thermal Energies -306.613467 Eh
Sum of electronic and thermal Enthalpies -306.612523 Eh
Sum of electronic and thermal Free Energies -306.651191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 0.0264 -0.0080 0.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5758 -39.8949 -48.0242 0.8092 2.1196 2.4519

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