GENERAL INFO

Title: 000233294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO2
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: -860.903500876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0405 2.5511 3.6826 4.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5964 -100.7193 -121.6369 -8.0037 -10.0304 4.6765

JOB |

Energies

Energy Value Units
SCF Done: -860.903508464 Eh
Zero-point correction 0.275704 Eh
Thermal correction to Energy 0.292353 Eh
Thermal correction to Enthalpy 0.293297 Eh
Thermal correction to Gibbs Free Energy 0.231337 Eh
Sum of electronic and zero-point Energies -860.627804 Eh
Sum of electronic and thermal Energies -860.611155 Eh
Sum of electronic and thermal Enthalpies -860.610211 Eh
Sum of electronic and thermal Free Energies -860.672172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3822 -2.8593 3.3268 4.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2607 -98.2437 -122.7438 -8.2076 8.4707 -2.6526

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