GENERAL INFO

Title: 000229815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O2
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: -686.615756935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8143 5.2796 0.0475 8.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2996 -104.6899 -88.8536 12.3720 -0.2627 -7.3562

JOB |

Energies

Energy Value Units
SCF Done: -686.615745092 Eh
Zero-point correction 0.232212 Eh
Thermal correction to Energy 0.248088 Eh
Thermal correction to Enthalpy 0.249032 Eh
Thermal correction to Gibbs Free Energy 0.187421 Eh
Sum of electronic and zero-point Energies -686.383533 Eh
Sum of electronic and thermal Energies -686.367657 Eh
Sum of electronic and thermal Enthalpies -686.366713 Eh
Sum of electronic and thermal Free Energies -686.428324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1412 4.8110 -0.4186 8.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1072 -105.9541 -87.5584 -13.9929 0.3850 8.0360

Report data Creative Commons License
This HTML file Creative Commons License