GENERAL INFO

Title: 000063131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 1
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: -534.205044509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2558 -8.1698 0.2113 8.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1233 -76.9050 -70.8166 11.2610 -0.2984 0.3048

JOB |

Energies

Energy Value Units
SCF Done: -534.205023078 Eh
Zero-point correction 0.198211 Eh
Thermal correction to Energy 0.209041 Eh
Thermal correction to Enthalpy 0.209985 Eh
Thermal correction to Gibbs Free Energy 0.161509 Eh
Sum of electronic and zero-point Energies -534.006812 Eh
Sum of electronic and thermal Energies -533.995982 Eh
Sum of electronic and thermal Enthalpies -533.995038 Eh
Sum of electronic and thermal Free Energies -534.043514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8495 -8.2714 0.2112 8.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2013 -78.7826 -70.8175 11.1247 -0.2944 0.3489

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