GENERAL INFO

Title: 000000436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5070
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: -647.391316087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1216 3.1284 -0.0535 3.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4492 -94.4874 -83.0295 -4.4286 0.0248 0.2307

JOB |

Energies

Energy Value Units
SCF Done: -647.391315510 Eh
Zero-point correction 0.205333 Eh
Thermal correction to Energy 0.218481 Eh
Thermal correction to Enthalpy 0.219425 Eh
Thermal correction to Gibbs Free Energy 0.163778 Eh
Sum of electronic and zero-point Energies -647.185982 Eh
Sum of electronic and thermal Energies -647.172834 Eh
Sum of electronic and thermal Enthalpies -647.171890 Eh
Sum of electronic and thermal Free Energies -647.227538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1376 3.1231 0.0157 3.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8556 -94.6617 -83.0246 -3.5810 -0.1158 -0.0149

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