GENERAL INFO

Title: 000239183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O2
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: -685.438332851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7768 4.8711 1.4781 5.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0615 -87.9226 -91.4623 11.3697 9.2871 -6.3066

JOB |

Energies

Energy Value Units
SCF Done: -685.438332580 Eh
Zero-point correction 0.209846 Eh
Thermal correction to Energy 0.224521 Eh
Thermal correction to Enthalpy 0.225465 Eh
Thermal correction to Gibbs Free Energy 0.167360 Eh
Sum of electronic and zero-point Energies -685.228487 Eh
Sum of electronic and thermal Energies -685.213811 Eh
Sum of electronic and thermal Enthalpies -685.212867 Eh
Sum of electronic and thermal Free Energies -685.270972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6594 -4.6826 2.0385 5.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1324 -86.9423 -93.5692 9.4508 -9.8323 6.4326

Report data Creative Commons License
This HTML file Creative Commons License