GENERAL INFO

Title: 000063577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -932.210884564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8235 -2.0228 -1.1392 3.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8055 -111.4200 -132.5114 14.7570 -0.1043 -2.9886

JOB |

Energies

Energy Value Units
SCF Done: -932.210863835 Eh
Zero-point correction 0.281483 Eh
Thermal correction to Energy 0.299240 Eh
Thermal correction to Enthalpy 0.300184 Eh
Thermal correction to Gibbs Free Energy 0.233423 Eh
Sum of electronic and zero-point Energies -931.929381 Eh
Sum of electronic and thermal Energies -931.911624 Eh
Sum of electronic and thermal Enthalpies -931.910680 Eh
Sum of electronic and thermal Free Energies -931.977441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1781 -0.1856 1.7975 3.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1915 -122.2300 -126.3184 -7.9514 6.6802 -8.2573

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