GENERAL INFO

Title: 000262079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168706
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: -647.319502558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2453 -0.5776 0.1184 0.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3837 -91.4331 -80.4364 4.1383 -2.3390 8.7236

JOB |

Energies

Energy Value Units
SCF Done: -647.319504750 Eh
Zero-point correction 0.203050 Eh
Thermal correction to Energy 0.216901 Eh
Thermal correction to Enthalpy 0.217845 Eh
Thermal correction to Gibbs Free Energy 0.161255 Eh
Sum of electronic and zero-point Energies -647.116454 Eh
Sum of electronic and thermal Energies -647.102604 Eh
Sum of electronic and thermal Enthalpies -647.101659 Eh
Sum of electronic and thermal Free Energies -647.158250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2444 -0.5815 0.1002 0.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3458 -92.0426 -79.7817 4.3899 -2.3295 8.2574

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