GENERAL INFO

Title: 000072032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46087
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: -306.790517862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4038 -1.2423 1.8924 2.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0257 -47.1159 -44.2648 -0.7818 -2.4688 0.9276

JOB |

Energies

Energy Value Units
SCF Done: -306.790521573 Eh
Zero-point correction 0.171440 Eh
Thermal correction to Energy 0.179269 Eh
Thermal correction to Enthalpy 0.180213 Eh
Thermal correction to Gibbs Free Energy 0.139225 Eh
Sum of electronic and zero-point Energies -306.619082 Eh
Sum of electronic and thermal Energies -306.611253 Eh
Sum of electronic and thermal Enthalpies -306.610308 Eh
Sum of electronic and thermal Free Energies -306.651296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4430 1.2074 1.9062 2.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9453 -47.1619 -44.5669 -0.8839 2.2457 -1.0659

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