GENERAL INFO

Title: 000044346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 1
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: -709.652443291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7659 -4.2336 0.0155 4.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0404 -102.4572 -97.5165 -17.2422 0.0723 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -709.652442738 Eh
Zero-point correction 0.258340 Eh
Thermal correction to Energy 0.272474 Eh
Thermal correction to Enthalpy 0.273418 Eh
Thermal correction to Gibbs Free Energy 0.216579 Eh
Sum of electronic and zero-point Energies -709.394102 Eh
Sum of electronic and thermal Energies -709.379969 Eh
Sum of electronic and thermal Enthalpies -709.379025 Eh
Sum of electronic and thermal Free Energies -709.435864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8031 4.2267 0.0067 4.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9763 -102.9566 -97.5165 -16.4249 -0.0394 0.0196

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