GENERAL INFO

Title: 000282777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO
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: -709.637893807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5993 -0.9343 1.2913 4.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9002 -84.2055 -104.0689 16.8538 9.9225 4.4017

JOB |

Energies

Energy Value Units
SCF Done: -709.637932999 Eh
Zero-point correction 0.260518 Eh
Thermal correction to Energy 0.275324 Eh
Thermal correction to Enthalpy 0.276268 Eh
Thermal correction to Gibbs Free Energy 0.217601 Eh
Sum of electronic and zero-point Energies -709.377415 Eh
Sum of electronic and thermal Energies -709.362609 Eh
Sum of electronic and thermal Enthalpies -709.361665 Eh
Sum of electronic and thermal Free Energies -709.420332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6403 -0.0536 1.4705 4.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0634 -87.3802 -104.2460 19.9446 -2.0241 4.5996

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