GENERAL INFO

Title: 000287068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185119
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: -764.919089125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8258 1.9161 0.3457 4.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2807 -102.9199 -99.6456 -15.4302 -6.5763 2.3856

JOB |

Energies

Energy Value Units
SCF Done: -764.919063433 Eh
Zero-point correction 0.277229 Eh
Thermal correction to Energy 0.293357 Eh
Thermal correction to Enthalpy 0.294301 Eh
Thermal correction to Gibbs Free Energy 0.229810 Eh
Sum of electronic and zero-point Energies -764.641834 Eh
Sum of electronic and thermal Energies -764.625707 Eh
Sum of electronic and thermal Enthalpies -764.624763 Eh
Sum of electronic and thermal Free Energies -764.689253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9503 -1.5888 0.5462 4.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9806 -97.7620 -101.8837 14.9936 -0.2955 2.8047

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