GENERAL INFO

Title: 000003798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1714
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: -932.173037743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2676 4.4277 1.2646 4.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1192 -117.9336 -126.4181 -6.8636 -4.2990 -2.2113

JOB |

Energies

Energy Value Units
SCF Done: -932.173033685 Eh
Zero-point correction 0.279419 Eh
Thermal correction to Energy 0.297933 Eh
Thermal correction to Enthalpy 0.298877 Eh
Thermal correction to Gibbs Free Energy 0.231884 Eh
Sum of electronic and zero-point Energies -931.893615 Eh
Sum of electronic and thermal Energies -931.875101 Eh
Sum of electronic and thermal Enthalpies -931.874157 Eh
Sum of electronic and thermal Free Energies -931.941149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5497 -4.5042 0.3508 4.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6044 -120.4521 -125.0203 -6.1562 3.0010 3.4197

Report data Creative Commons License
This HTML file Creative Commons License