GENERAL INFO

Title: 000100648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81373
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: -647.416179101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4813 3.3182 0.8229 3.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3038 -76.6365 -86.2021 20.3822 3.3533 0.5931

JOB |

Energies

Energy Value Units
SCF Done: -647.416206887 Eh
Zero-point correction 0.205512 Eh
Thermal correction to Energy 0.219271 Eh
Thermal correction to Enthalpy 0.220215 Eh
Thermal correction to Gibbs Free Energy 0.163744 Eh
Sum of electronic and zero-point Energies -647.210695 Eh
Sum of electronic and thermal Energies -647.196936 Eh
Sum of electronic and thermal Enthalpies -647.195992 Eh
Sum of electronic and thermal Free Energies -647.252463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1120 -3.5295 -0.4333 3.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9573 -80.1560 -85.9637 -18.0537 1.5400 -1.2414

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