GENERAL INFO

Title: 000073042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 4 O 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: -837.618253626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0001 0.2211 0.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6629 -119.4467 -104.6979 5.6480 -0.0015 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -837.618254170 Eh
Zero-point correction 0.319785 Eh
Thermal correction to Energy 0.336419 Eh
Thermal correction to Enthalpy 0.337363 Eh
Thermal correction to Gibbs Free Energy 0.273707 Eh
Sum of electronic and zero-point Energies -837.298469 Eh
Sum of electronic and thermal Energies -837.281836 Eh
Sum of electronic and thermal Enthalpies -837.280891 Eh
Sum of electronic and thermal Free Energies -837.344547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0001 0.2210 0.2210

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7311 -119.3781 -104.7155 5.9536 -0.0005 0.0004

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