GENERAL INFO

Title: 000276110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17NO
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: -939.179627224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1990 -1.8471 3.7099 4.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0642 -133.8241 -132.7527 -6.9048 6.1216 10.0126

JOB |

Energies

Energy Value Units
SCF Done: -939.179631304 Eh
Zero-point correction 0.318938 Eh
Thermal correction to Energy 0.336954 Eh
Thermal correction to Enthalpy 0.337898 Eh
Thermal correction to Gibbs Free Energy 0.271811 Eh
Sum of electronic and zero-point Energies -938.860693 Eh
Sum of electronic and thermal Energies -938.842677 Eh
Sum of electronic and thermal Enthalpies -938.841733 Eh
Sum of electronic and thermal Free Energies -938.907820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2034 1.8888 -3.6863 4.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0397 -134.0342 -132.5431 6.8725 -6.0800 9.9841

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