GENERAL INFO

Title: 000063214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -987.478218767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5001 1.7668 1.2144 3.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5516 -133.9503 -122.6715 -2.9060 8.6354 -2.0189

JOB |

Energies

Energy Value Units
SCF Done: -987.478220469 Eh
Zero-point correction 0.296540 Eh
Thermal correction to Energy 0.316375 Eh
Thermal correction to Enthalpy 0.317319 Eh
Thermal correction to Gibbs Free Energy 0.246730 Eh
Sum of electronic and zero-point Energies -987.181680 Eh
Sum of electronic and thermal Energies -987.161846 Eh
Sum of electronic and thermal Enthalpies -987.160901 Eh
Sum of electronic and thermal Free Energies -987.231491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4947 1.5869 -1.4495 3.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4432 -133.6415 -123.6208 4.6054 7.7258 3.7607

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