GENERAL INFO

Title: 000073820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -854.821048525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3309 1.9955 -1.6959 5.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6115 -105.9219 -115.1676 -6.6237 12.9019 -5.2681

JOB |

Energies

Energy Value Units
SCF Done: -854.821054696 Eh
Zero-point correction 0.240593 Eh
Thermal correction to Energy 0.258157 Eh
Thermal correction to Enthalpy 0.259102 Eh
Thermal correction to Gibbs Free Energy 0.193309 Eh
Sum of electronic and zero-point Energies -854.580461 Eh
Sum of electronic and thermal Energies -854.562897 Eh
Sum of electronic and thermal Enthalpies -854.561953 Eh
Sum of electronic and thermal Free Energies -854.627746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4274 -1.7589 -1.7087 5.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5584 -104.3877 -116.4090 -8.3165 -11.3963 5.3500

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