GENERAL INFO

Title: 000193485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -785.748243446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4574 -0.9688 3.4658 3.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6311 -107.2017 -110.5743 12.2564 6.0878 7.3037

JOB |

Energies

Energy Value Units
SCF Done: -785.748222083 Eh
Zero-point correction 0.272249 Eh
Thermal correction to Energy 0.288099 Eh
Thermal correction to Enthalpy 0.289044 Eh
Thermal correction to Gibbs Free Energy 0.226070 Eh
Sum of electronic and zero-point Energies -785.475973 Eh
Sum of electronic and thermal Energies -785.460123 Eh
Sum of electronic and thermal Enthalpies -785.459178 Eh
Sum of electronic and thermal Free Energies -785.522152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5236 1.2120 3.3789 3.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7106 -108.6711 -110.0391 11.5464 -6.5268 -6.9091

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