GENERAL INFO

Title: 000026504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 4
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: -535.111244653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4886 0.6721 1.1785 2.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9800 -74.0199 -76.0177 -2.6678 6.8794 2.5938

JOB |

Energies

Energy Value Units
SCF Done: -535.111251398 Eh
Zero-point correction 0.283809 Eh
Thermal correction to Energy 0.299647 Eh
Thermal correction to Enthalpy 0.300591 Eh
Thermal correction to Gibbs Free Energy 0.239699 Eh
Sum of electronic and zero-point Energies -534.827442 Eh
Sum of electronic and thermal Energies -534.811604 Eh
Sum of electronic and thermal Enthalpies -534.810660 Eh
Sum of electronic and thermal Free Energies -534.871552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4682 0.6734 1.2197 2.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0457 -74.1317 -75.7656 -2.6985 7.0919 2.6131

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