GENERAL INFO

Title: 000138001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -423.324009507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8009 -59.0319 -65.3291 0.0000 -0.0001 1.2197

JOB |

Energies

Energy Value Units
SCF Done: -423.324004261 Eh
Zero-point correction 0.234823 Eh
Thermal correction to Energy 0.243732 Eh
Thermal correction to Enthalpy 0.244676 Eh
Thermal correction to Gibbs Free Energy 0.201632 Eh
Sum of electronic and zero-point Energies -423.089181 Eh
Sum of electronic and thermal Energies -423.080272 Eh
Sum of electronic and thermal Enthalpies -423.079328 Eh
Sum of electronic and thermal Free Energies -423.122373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8010 -58.9912 -65.3699 0.0000 0.0000 -1.1083

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