GENERAL INFO

Title: 000238336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O
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: -686.383365490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6035 -2.0096 -2.7554 4.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0546 -98.5787 -85.3083 10.6301 3.8472 -2.3509

JOB |

Energies

Energy Value Units
SCF Done: -686.383380685 Eh
Zero-point correction 0.218813 Eh
Thermal correction to Energy 0.232575 Eh
Thermal correction to Enthalpy 0.233519 Eh
Thermal correction to Gibbs Free Energy 0.176380 Eh
Sum of electronic and zero-point Energies -686.164568 Eh
Sum of electronic and thermal Energies -686.150806 Eh
Sum of electronic and thermal Enthalpies -686.149862 Eh
Sum of electronic and thermal Free Energies -686.207001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9617 -1.8313 -2.3603 4.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5045 -98.9835 -86.4624 10.0827 4.7908 -3.9020

Report data Creative Commons License
This HTML file Creative Commons License