GENERAL INFO

Title: 000269643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163473
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: -647.392276796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1725 -0.0463 0.0280 6.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5335 -82.6102 -83.2217 3.7408 0.1620 -0.1041

JOB |

Energies

Energy Value Units
SCF Done: -647.392272239 Eh
Zero-point correction 0.208174 Eh
Thermal correction to Energy 0.220493 Eh
Thermal correction to Enthalpy 0.221437 Eh
Thermal correction to Gibbs Free Energy 0.168609 Eh
Sum of electronic and zero-point Energies -647.184098 Eh
Sum of electronic and thermal Energies -647.171779 Eh
Sum of electronic and thermal Enthalpies -647.170835 Eh
Sum of electronic and thermal Free Energies -647.223663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1720 -0.1006 -0.0125 6.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3395 -82.6862 -83.2191 -3.8839 0.0968 0.1229

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