GENERAL INFO

Title: 000210536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1027.87623973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2943 -0.3785 0.6304 0.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7744 -131.4136 -135.4414 -0.2231 0.9382 -1.2329

JOB |

Energies

Energy Value Units
SCF Done: -1027.87609511 Eh
Zero-point correction 0.348494 Eh
Thermal correction to Energy 0.366837 Eh
Thermal correction to Enthalpy 0.367781 Eh
Thermal correction to Gibbs Free Energy 0.299415 Eh
Sum of electronic and zero-point Energies -1027.527601 Eh
Sum of electronic and thermal Energies -1027.509258 Eh
Sum of electronic and thermal Enthalpies -1027.508314 Eh
Sum of electronic and thermal Free Energies -1027.576680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3057 0.5015 -0.5310 0.7918

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8218 -131.0859 -135.7798 0.5026 -1.0440 -0.2763

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