GENERAL INFO

Title: 000047494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 1
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: -724.451846134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8210 1.9817 0.1858 4.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1181 -101.0615 -106.0424 21.7162 2.0413 0.3397

JOB |

Energies

Energy Value Units
SCF Done: -724.451830310 Eh
Zero-point correction 0.225187 Eh
Thermal correction to Energy 0.239909 Eh
Thermal correction to Enthalpy 0.240853 Eh
Thermal correction to Gibbs Free Energy 0.181135 Eh
Sum of electronic and zero-point Energies -724.226643 Eh
Sum of electronic and thermal Energies -724.211921 Eh
Sum of electronic and thermal Enthalpies -724.210977 Eh
Sum of electronic and thermal Free Energies -724.270695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8449 -1.9432 0.0302 4.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0095 -101.6447 -106.0597 -20.9934 -0.0316 0.0205

Report data Creative Commons License
This HTML file Creative Commons License