GENERAL INFO

Title: 000067104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 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: -307.976538319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 0.0273 0.0659 0.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8872 -46.0643 -45.9841 -1.7541 3.9137 3.8113

JOB |

Energies

Energy Value Units
SCF Done: -307.976486169 Eh
Zero-point correction 0.190553 Eh
Thermal correction to Energy 0.200430 Eh
Thermal correction to Enthalpy 0.201374 Eh
Thermal correction to Gibbs Free Energy 0.155170 Eh
Sum of electronic and zero-point Energies -307.785933 Eh
Sum of electronic and thermal Energies -307.776056 Eh
Sum of electronic and thermal Enthalpies -307.775112 Eh
Sum of electronic and thermal Free Energies -307.821317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 0.0335 0.0630 0.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7647 -45.3545 -46.8165 -1.2976 3.9817 3.8024

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