GENERAL INFO

Title: 000269241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163766
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: -685.412275860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4426 3.0801 1.5095 3.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4069 -96.5955 -78.9312 1.8309 -8.2566 -4.6778

JOB |

Energies

Energy Value Units
SCF Done: -685.412306823 Eh
Zero-point correction 0.211035 Eh
Thermal correction to Energy 0.224959 Eh
Thermal correction to Enthalpy 0.225904 Eh
Thermal correction to Gibbs Free Energy 0.169101 Eh
Sum of electronic and zero-point Energies -685.201272 Eh
Sum of electronic and thermal Energies -685.187347 Eh
Sum of electronic and thermal Enthalpies -685.186403 Eh
Sum of electronic and thermal Free Energies -685.243205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4760 3.3620 -0.6031 3.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9141 -97.8157 -78.3710 0.2240 -8.4830 -0.3228

Report data Creative Commons License
This HTML file Creative Commons License