GENERAL INFO

Title: 000168775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 3 O 1
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: -818.941888434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1471 -1.9612 2.9531 6.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1252 -111.5251 -112.5214 -0.6221 -10.5884 -0.3864

JOB |

Energies

Energy Value Units
SCF Done: -818.941907815 Eh
Zero-point correction 0.267736 Eh
Thermal correction to Energy 0.285250 Eh
Thermal correction to Enthalpy 0.286194 Eh
Thermal correction to Gibbs Free Energy 0.220497 Eh
Sum of electronic and zero-point Energies -818.674172 Eh
Sum of electronic and thermal Energies -818.656658 Eh
Sum of electronic and thermal Enthalpies -818.655714 Eh
Sum of electronic and thermal Free Energies -818.721411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0950 -3.5950 0.4195 6.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6253 -112.2850 -112.3326 -9.0595 -3.2494 0.0489

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