GENERAL INFO

Title: 000077731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 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: -457.773545609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0221 -0.5058 -0.3177 1.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2015 -69.6755 -64.7571 6.4250 1.1733 10.3828

JOB |

Energies

Energy Value Units
SCF Done: -457.773482330 Eh
Zero-point correction 0.251745 Eh
Thermal correction to Energy 0.265819 Eh
Thermal correction to Enthalpy 0.266763 Eh
Thermal correction to Gibbs Free Energy 0.210198 Eh
Sum of electronic and zero-point Energies -457.521738 Eh
Sum of electronic and thermal Energies -457.507664 Eh
Sum of electronic and thermal Enthalpies -457.506720 Eh
Sum of electronic and thermal Free Energies -457.563285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9194 0.6913 0.2799 1.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1530 -66.3646 -65.1894 -9.1684 1.2049 10.2084

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