GENERAL INFO

Title: 000017354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -424.554862364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.5770 -0.0002 1.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1429 -69.6181 -60.0123 -0.0005 2.7520 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -424.554847148 Eh
Zero-point correction 0.255170 Eh
Thermal correction to Energy 0.266803 Eh
Thermal correction to Enthalpy 0.267747 Eh
Thermal correction to Gibbs Free Energy 0.218427 Eh
Sum of electronic and zero-point Energies -424.299677 Eh
Sum of electronic and thermal Energies -424.288044 Eh
Sum of electronic and thermal Enthalpies -424.287100 Eh
Sum of electronic and thermal Free Energies -424.336420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5771 0.0000 1.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0425 -69.6316 -60.1130 0.0000 -2.5633 0.0000

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