GENERAL INFO

Title: 000001511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -892.994353862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5841 5.6164 0.3963 9.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6554 -102.8004 -122.2969 -20.8182 -1.1197 0.6169

JOB |

Energies

Energy Value Units
SCF Done: -892.994348154 Eh
Zero-point correction 0.253952 Eh
Thermal correction to Energy 0.269635 Eh
Thermal correction to Enthalpy 0.270579 Eh
Thermal correction to Gibbs Free Energy 0.211056 Eh
Sum of electronic and zero-point Energies -892.740396 Eh
Sum of electronic and thermal Energies -892.724713 Eh
Sum of electronic and thermal Enthalpies -892.723769 Eh
Sum of electronic and thermal Free Energies -892.783292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5767 -5.6399 0.0343 9.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0243 -102.2554 -122.3042 -20.9848 0.2642 -0.0398

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