GENERAL INFO

Title: 000250076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O2
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: -610.439596852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.5228 0.0246 0.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7675 -74.6831 -75.0197 0.0652 2.9037 -0.0487

JOB |

Energies

Energy Value Units
SCF Done: -610.439575662 Eh
Zero-point correction 0.218761 Eh
Thermal correction to Energy 0.234484 Eh
Thermal correction to Enthalpy 0.235428 Eh
Thermal correction to Gibbs Free Energy 0.171601 Eh
Sum of electronic and zero-point Energies -610.220815 Eh
Sum of electronic and thermal Energies -610.205092 Eh
Sum of electronic and thermal Enthalpies -610.204148 Eh
Sum of electronic and thermal Free Energies -610.267974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.5233 0.0113 0.5235

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8609 -75.0900 -74.9287 0.0053 -0.5067 -0.0376

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