GENERAL INFO

Title: 000238584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145385
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: -534.137448976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6181 2.7424 -0.0062 3.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0914 -65.8751 -76.3427 4.9135 -1.2726 -0.1889

JOB |

Energies

Energy Value Units
SCF Done: -534.137438728 Eh
Zero-point correction 0.194702 Eh
Thermal correction to Energy 0.207152 Eh
Thermal correction to Enthalpy 0.208096 Eh
Thermal correction to Gibbs Free Energy 0.155783 Eh
Sum of electronic and zero-point Energies -533.942737 Eh
Sum of electronic and thermal Energies -533.930287 Eh
Sum of electronic and thermal Enthalpies -533.929342 Eh
Sum of electronic and thermal Free Energies -533.981656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5719 2.7671 -0.1031 3.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9145 -66.2142 -76.3842 4.6542 -0.0485 -0.2402

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