GENERAL INFO

Title: 000053167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33516
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: -306.781818119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2497 0.0000 -0.1689 0.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1124 -41.4205 -48.1983 0.0000 2.6801 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -306.781811492 Eh
Zero-point correction 0.171093 Eh
Thermal correction to Energy 0.178195 Eh
Thermal correction to Enthalpy 0.179139 Eh
Thermal correction to Gibbs Free Energy 0.140543 Eh
Sum of electronic and zero-point Energies -306.610719 Eh
Sum of electronic and thermal Energies -306.603616 Eh
Sum of electronic and thermal Enthalpies -306.602672 Eh
Sum of electronic and thermal Free Energies -306.641268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2547 0.0000 -0.1611 0.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9421 -41.4206 -48.3549 0.0000 2.4303 0.0000

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