GENERAL INFO

Title: 000281701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O
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: -534.194347094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3800 -5.5094 2.3227 6.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6767 -73.2283 -73.9286 -2.5672 1.5918 0.0212

JOB |

Energies

Energy Value Units
SCF Done: -534.194361599 Eh
Zero-point correction 0.196233 Eh
Thermal correction to Energy 0.207984 Eh
Thermal correction to Enthalpy 0.208929 Eh
Thermal correction to Gibbs Free Energy 0.157236 Eh
Sum of electronic and zero-point Energies -533.998128 Eh
Sum of electronic and thermal Energies -533.986377 Eh
Sum of electronic and thermal Enthalpies -533.985433 Eh
Sum of electronic and thermal Free Energies -534.037126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4240 -5.9680 -0.0789 6.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2025 -73.4922 -73.8225 4.1109 0.0913 0.0415

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