GENERAL INFO

Title: 000079481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51342
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: -875.767468054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8982 -0.0267 -1.1074 5.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3850 -119.5492 -113.4548 1.9636 0.2088 -0.6501

JOB |

Energies

Energy Value Units
SCF Done: -875.767455882 Eh
Zero-point correction 0.323469 Eh
Thermal correction to Energy 0.342776 Eh
Thermal correction to Enthalpy 0.343720 Eh
Thermal correction to Gibbs Free Energy 0.274523 Eh
Sum of electronic and zero-point Energies -875.443987 Eh
Sum of electronic and thermal Energies -875.424680 Eh
Sum of electronic and thermal Enthalpies -875.423736 Eh
Sum of electronic and thermal Free Energies -875.492932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8936 -0.0068 -1.1279 5.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8898 -119.5097 -113.4344 1.9338 -0.3396 0.7929

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