GENERAL INFO

Title: 000151575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 3 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: -894.095549019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9016 -1.6407 -0.4197 1.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7874 -109.7262 -119.2892 -3.5888 7.7060 -10.6017

JOB |

Energies

Energy Value Units
SCF Done: -894.095483960 Eh
Zero-point correction 0.274293 Eh
Thermal correction to Energy 0.291972 Eh
Thermal correction to Enthalpy 0.292916 Eh
Thermal correction to Gibbs Free Energy 0.225034 Eh
Sum of electronic and zero-point Energies -893.821191 Eh
Sum of electronic and thermal Energies -893.803512 Eh
Sum of electronic and thermal Enthalpies -893.802568 Eh
Sum of electronic and thermal Free Energies -893.870450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2298 1.4638 -0.1598 1.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5379 -117.8566 -116.5266 -1.2941 -8.3674 9.1097

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