GENERAL INFO

Title: 000292007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181430
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: -860.897149048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2469 -1.0317 -0.1090 2.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6753 -116.5413 -113.4494 -5.1754 -0.0886 -3.9094

JOB |

Energies

Energy Value Units
SCF Done: -860.897145597 Eh
Zero-point correction 0.275151 Eh
Thermal correction to Energy 0.291372 Eh
Thermal correction to Enthalpy 0.292316 Eh
Thermal correction to Gibbs Free Energy 0.229295 Eh
Sum of electronic and zero-point Energies -860.621995 Eh
Sum of electronic and thermal Energies -860.605774 Eh
Sum of electronic and thermal Enthalpies -860.604829 Eh
Sum of electronic and thermal Free Energies -860.667851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2383 0.7064 -0.7848 2.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6299 -111.3651 -118.6216 -4.2980 2.4499 2.5316

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