GENERAL INFO

Title: 000003292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 2
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: -685.488614320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2425 -0.6138 -0.2948 2.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2133 -86.5975 -91.6825 5.6686 5.8185 -8.0792

JOB |

Energies

Energy Value Units
SCF Done: -685.488622565 Eh
Zero-point correction 0.213540 Eh
Thermal correction to Energy 0.227063 Eh
Thermal correction to Enthalpy 0.228007 Eh
Thermal correction to Gibbs Free Energy 0.171367 Eh
Sum of electronic and zero-point Energies -685.275083 Eh
Sum of electronic and thermal Energies -685.261560 Eh
Sum of electronic and thermal Enthalpies -685.260616 Eh
Sum of electronic and thermal Free Energies -685.317255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2454 0.6341 -0.2255 2.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6645 -97.4406 -80.8904 -8.0961 0.3223 -1.9477

Report data Creative Commons License
This HTML file Creative Commons License