GENERAL INFO

Title: 000154630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94611
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: -306.804626685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3195 1.2347 0.4222 1.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1141 -45.7443 -44.3755 -2.5143 -2.4331 1.3169

JOB |

Energies

Energy Value Units
SCF Done: -306.804624527 Eh
Zero-point correction 0.172201 Eh
Thermal correction to Energy 0.179284 Eh
Thermal correction to Enthalpy 0.180229 Eh
Thermal correction to Gibbs Free Energy 0.141756 Eh
Sum of electronic and zero-point Energies -306.632424 Eh
Sum of electronic and thermal Energies -306.625340 Eh
Sum of electronic and thermal Enthalpies -306.624396 Eh
Sum of electronic and thermal Free Energies -306.662868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2953 1.2438 0.4130 1.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9628 -45.8307 -44.4949 -2.4861 -2.3744 1.2260

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