GENERAL INFO

Title: 000206048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO2
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: -785.983656531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7316 -0.5733 0.4833 2.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3615 -106.4840 -102.2422 -4.8114 2.3888 3.3191

JOB |

Energies

Energy Value Units
SCF Done: -785.983658271 Eh
Zero-point correction 0.282854 Eh
Thermal correction to Energy 0.301370 Eh
Thermal correction to Enthalpy 0.302314 Eh
Thermal correction to Gibbs Free Energy 0.233109 Eh
Sum of electronic and zero-point Energies -785.700804 Eh
Sum of electronic and thermal Energies -785.682289 Eh
Sum of electronic and thermal Enthalpies -785.681345 Eh
Sum of electronic and thermal Free Energies -785.750549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7413 0.5600 -0.4423 2.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2083 -106.2893 -102.2845 4.7006 -2.6109 3.2916

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