GENERAL INFO

Title: 000092693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -875.707374350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4940 3.7100 1.1165 4.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7638 -97.8406 -119.1566 11.2861 -4.3891 -0.8738

JOB |

Energies

Energy Value Units
SCF Done: -875.707392121 Eh
Zero-point correction 0.323422 Eh
Thermal correction to Energy 0.343699 Eh
Thermal correction to Enthalpy 0.344643 Eh
Thermal correction to Gibbs Free Energy 0.272378 Eh
Sum of electronic and zero-point Energies -875.383970 Eh
Sum of electronic and thermal Energies -875.363693 Eh
Sum of electronic and thermal Enthalpies -875.362749 Eh
Sum of electronic and thermal Free Energies -875.435014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0756 3.9718 -1.2062 4.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7540 -89.0914 -119.3418 -8.9980 -3.8373 2.2341

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