GENERAL INFO

Title: 000092023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -422.142056069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4716 -1.2753 0.2077 1.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6793 -58.1364 -62.7912 2.1070 -3.0792 -1.4099

JOB |

Energies

Energy Value Units
SCF Done: -422.142098647 Eh
Zero-point correction 0.207672 Eh
Thermal correction to Energy 0.218562 Eh
Thermal correction to Enthalpy 0.219506 Eh
Thermal correction to Gibbs Free Energy 0.171505 Eh
Sum of electronic and zero-point Energies -421.934426 Eh
Sum of electronic and thermal Energies -421.923537 Eh
Sum of electronic and thermal Enthalpies -421.922593 Eh
Sum of electronic and thermal Free Energies -421.970594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5555 1.1872 -0.0830 1.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4210 -57.4113 -63.1814 2.8170 2.4434 0.4590

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