GENERAL INFO

Title: 000214973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127670
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: -647.361525654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7134 0.9173 4.3974 4.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2952 -75.2922 -87.1789 -6.4102 8.4758 0.4635

JOB |

Energies

Energy Value Units
SCF Done: -647.361544887 Eh
Zero-point correction 0.207711 Eh
Thermal correction to Energy 0.220195 Eh
Thermal correction to Enthalpy 0.221139 Eh
Thermal correction to Gibbs Free Energy 0.167101 Eh
Sum of electronic and zero-point Energies -647.153834 Eh
Sum of electronic and thermal Energies -647.141350 Eh
Sum of electronic and thermal Enthalpies -647.140406 Eh
Sum of electronic and thermal Free Energies -647.194444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3359 -2.3885 3.8563 4.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3893 -77.4512 -86.0888 -5.9225 -9.2448 1.7552

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