GENERAL INFO

Title: 000270207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O
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: -764.883925267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9429 0.6269 1.5074 7.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3561 -109.7577 -95.1274 2.5699 -0.3496 4.1253

JOB |

Energies

Energy Value Units
SCF Done: -764.883888912 Eh
Zero-point correction 0.273808 Eh
Thermal correction to Energy 0.290802 Eh
Thermal correction to Enthalpy 0.291746 Eh
Thermal correction to Gibbs Free Energy 0.227862 Eh
Sum of electronic and zero-point Energies -764.610081 Eh
Sum of electronic and thermal Energies -764.593087 Eh
Sum of electronic and thermal Enthalpies -764.592143 Eh
Sum of electronic and thermal Free Energies -764.656027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9334 1.6703 0.1513 7.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0078 -94.1667 -110.8973 0.0974 -2.3106 0.2829

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