GENERAL INFO

Title: 000132288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 5 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: -1156.84389574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1259 6.6492 1.6297 7.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9635 -138.7002 -151.3979 -18.5258 -11.5525 -2.7018

JOB |

Energies

Energy Value Units
SCF Done: -1156.84390947 Eh
Zero-point correction 0.331646 Eh
Thermal correction to Energy 0.352817 Eh
Thermal correction to Enthalpy 0.353761 Eh
Thermal correction to Gibbs Free Energy 0.279127 Eh
Sum of electronic and zero-point Energies -1156.512263 Eh
Sum of electronic and thermal Energies -1156.491092 Eh
Sum of electronic and thermal Enthalpies -1156.490148 Eh
Sum of electronic and thermal Free Energies -1156.564783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4466 -6.8542 1.9183 7.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5823 -135.2608 -151.5983 -13.8707 12.5058 0.7354

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