GENERAL INFO

Title: 000220575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N4O2
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: -988.556411382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1191 0.2880 0.3354 14.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5723 -124.8127 -126.0910 1.7003 2.6916 7.5696

JOB |

Energies

Energy Value Units
SCF Done: -988.556389882 Eh
Zero-point correction 0.315150 Eh
Thermal correction to Energy 0.336396 Eh
Thermal correction to Enthalpy 0.337340 Eh
Thermal correction to Gibbs Free Energy 0.262608 Eh
Sum of electronic and zero-point Energies -988.241240 Eh
Sum of electronic and thermal Energies -988.219994 Eh
Sum of electronic and thermal Enthalpies -988.219050 Eh
Sum of electronic and thermal Free Energies -988.293782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1130 -0.6039 0.0827 14.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3759 -118.0586 -132.8536 2.0829 0.7268 -1.7462

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