GENERAL INFO

Title: 000071932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -1064.71677778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8636 -2.1210 -5.7016 7.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0375 -130.1295 -146.7709 -12.5711 -7.8912 5.0936

JOB |

Energies

Energy Value Units
SCF Done: -1064.71675349 Eh
Zero-point correction 0.328205 Eh
Thermal correction to Energy 0.348769 Eh
Thermal correction to Enthalpy 0.349714 Eh
Thermal correction to Gibbs Free Energy 0.275839 Eh
Sum of electronic and zero-point Energies -1064.388549 Eh
Sum of electronic and thermal Energies -1064.367984 Eh
Sum of electronic and thermal Enthalpies -1064.367040 Eh
Sum of electronic and thermal Free Energies -1064.440915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2094 1.5764 -5.5709 7.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5798 -140.1604 -137.5041 -5.7039 -12.8142 8.3308

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