GENERAL INFO

Title: 000214156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O
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: -572.236052527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4343 -0.7296 -0.8438 1.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8498 -68.8187 -78.6153 -7.2322 -3.8818 -3.3619

JOB |

Energies

Energy Value Units
SCF Done: -572.236079526 Eh
Zero-point correction 0.202971 Eh
Thermal correction to Energy 0.214868 Eh
Thermal correction to Enthalpy 0.215812 Eh
Thermal correction to Gibbs Free Energy 0.163856 Eh
Sum of electronic and zero-point Energies -572.033108 Eh
Sum of electronic and thermal Energies -572.021212 Eh
Sum of electronic and thermal Enthalpies -572.020268 Eh
Sum of electronic and thermal Free Energies -572.072224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4729 -0.7188 -0.8321 1.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5095 -68.1956 -78.5372 -7.2593 -3.9814 -3.2523

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