GENERAL INFO

Title: 000046063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31497
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: -854.926279633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8485 0.8054 -0.0668 5.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3552 -96.6785 -114.5358 2.4291 -0.2770 -2.4338

JOB |

Energies

Energy Value Units
SCF Done: -854.926239926 Eh
Zero-point correction 0.246830 Eh
Thermal correction to Energy 0.263655 Eh
Thermal correction to Enthalpy 0.264599 Eh
Thermal correction to Gibbs Free Energy 0.200650 Eh
Sum of electronic and zero-point Energies -854.679410 Eh
Sum of electronic and thermal Energies -854.662585 Eh
Sum of electronic and thermal Enthalpies -854.661641 Eh
Sum of electronic and thermal Free Energies -854.725590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8069 -1.0664 0.0373 5.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4866 -96.0129 -114.8594 -2.3589 0.1453 0.0188

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