GENERAL INFO

Title: 000252912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O
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: -817.800735380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3756 5.0525 2.6081 5.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9254 -107.6315 -119.9674 -5.8985 -9.1252 -4.1197

JOB |

Energies

Energy Value Units
SCF Done: -817.800777652 Eh
Zero-point correction 0.246859 Eh
Thermal correction to Energy 0.263644 Eh
Thermal correction to Enthalpy 0.264588 Eh
Thermal correction to Gibbs Free Energy 0.200695 Eh
Sum of electronic and zero-point Energies -817.553919 Eh
Sum of electronic and thermal Energies -817.537133 Eh
Sum of electronic and thermal Enthalpies -817.536189 Eh
Sum of electronic and thermal Free Energies -817.600083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8830 5.4480 -1.9404 5.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3358 -107.5695 -117.5291 7.4710 -9.2888 4.9330

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