GENERAL INFO

Title: 000259160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O2
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: -647.301029732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3625 2.3511 -0.0318 3.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4556 -73.5693 -86.1019 -7.0525 0.0215 0.0314

JOB |

Energies

Energy Value Units
SCF Done: -647.301028898 Eh
Zero-point correction 0.201406 Eh
Thermal correction to Energy 0.214203 Eh
Thermal correction to Enthalpy 0.215148 Eh
Thermal correction to Gibbs Free Energy 0.160228 Eh
Sum of electronic and zero-point Energies -647.099623 Eh
Sum of electronic and thermal Energies -647.086825 Eh
Sum of electronic and thermal Enthalpies -647.085881 Eh
Sum of electronic and thermal Free Energies -647.140801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3574 -2.3564 -0.0003 3.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4581 -73.8992 -86.1013 7.2407 0.0048 -0.0028

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