GENERAL INFO

Title: 000251905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O2
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: -724.618567971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1406 -4.5750 -1.5761 4.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0995 -88.8607 -97.3057 14.8003 3.7221 1.8287

JOB |

Energies

Energy Value Units
SCF Done: -724.618562866 Eh
Zero-point correction 0.237993 Eh
Thermal correction to Energy 0.253410 Eh
Thermal correction to Enthalpy 0.254354 Eh
Thermal correction to Gibbs Free Energy 0.193843 Eh
Sum of electronic and zero-point Energies -724.380570 Eh
Sum of electronic and thermal Energies -724.365153 Eh
Sum of electronic and thermal Enthalpies -724.364209 Eh
Sum of electronic and thermal Free Energies -724.424720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1269 4.8418 -0.0240 4.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9482 -88.8591 -97.5886 15.1174 -0.1667 -0.0103

Report data Creative Commons License
This HTML file Creative Commons License