GENERAL INFO

Title: 000033953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 4 O 1
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: -764.897536230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0213 -3.5637 0.5766 8.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0393 -89.4716 -102.8330 -4.5182 -1.7631 -5.4993

JOB |

Energies

Energy Value Units
SCF Done: -764.897499198 Eh
Zero-point correction 0.355541 Eh
Thermal correction to Energy 0.376611 Eh
Thermal correction to Enthalpy 0.377556 Eh
Thermal correction to Gibbs Free Energy 0.304089 Eh
Sum of electronic and zero-point Energies -764.541959 Eh
Sum of electronic and thermal Energies -764.520888 Eh
Sum of electronic and thermal Enthalpies -764.519944 Eh
Sum of electronic and thermal Free Energies -764.593410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8667 8.3112 0.2832 8.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7599 -106.7226 -104.4329 13.9787 -0.2050 -5.2744

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