GENERAL INFO

Title: 000107963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -647.384067799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6390 0.0133 -3.8871 5.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8927 -85.5632 -81.8524 3.4120 4.4800 -3.2977

JOB |

Energies

Energy Value Units
SCF Done: -647.384041406 Eh
Zero-point correction 0.207235 Eh
Thermal correction to Energy 0.220001 Eh
Thermal correction to Enthalpy 0.220945 Eh
Thermal correction to Gibbs Free Energy 0.166898 Eh
Sum of electronic and zero-point Energies -647.176807 Eh
Sum of electronic and thermal Energies -647.164040 Eh
Sum of electronic and thermal Enthalpies -647.163096 Eh
Sum of electronic and thermal Free Energies -647.217143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5609 -0.2105 3.9528 5.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4983 -85.5743 -82.1569 -3.4975 4.4336 3.0473

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