GENERAL INFO

Title: 000110069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: -425.706244442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8340 0.9342 -0.8634 1.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9960 -65.5330 -65.0442 1.1170 -0.9361 1.7416

JOB |

Energies

Energy Value Units
SCF Done: -425.706185259 Eh
Zero-point correction 0.271456 Eh
Thermal correction to Energy 0.285376 Eh
Thermal correction to Enthalpy 0.286320 Eh
Thermal correction to Gibbs Free Energy 0.231234 Eh
Sum of electronic and zero-point Energies -425.434729 Eh
Sum of electronic and thermal Energies -425.420810 Eh
Sum of electronic and thermal Enthalpies -425.419865 Eh
Sum of electronic and thermal Free Energies -425.474951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7423 0.0018 -1.3278 1.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8288 -63.5353 -67.3324 0.0516 -1.3495 0.0271

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