GENERAL INFO

Title: 000296663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17NO2
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: -1014.28246392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8409 1.8846 -5.3730 5.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5449 -118.1373 -143.0134 7.2315 -2.4646 -2.2733

JOB |

Energies

Energy Value Units
SCF Done: -1014.28238527 Eh
Zero-point correction 0.319655 Eh
Thermal correction to Energy 0.340205 Eh
Thermal correction to Enthalpy 0.341149 Eh
Thermal correction to Gibbs Free Energy 0.267597 Eh
Sum of electronic and zero-point Energies -1013.962731 Eh
Sum of electronic and thermal Energies -1013.942180 Eh
Sum of electronic and thermal Enthalpies -1013.941236 Eh
Sum of electronic and thermal Free Energies -1014.014789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9234 -2.0408 5.3019 5.7556

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3725 -120.7270 -143.0051 -6.8638 4.3541 -2.1322

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