GENERAL INFO

Title: 000263331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO
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: -899.955983523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3918 -2.9922 0.1071 3.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2017 -100.8746 -133.6593 -9.1375 0.3334 1.8345

JOB |

Energies

Energy Value Units
SCF Done: -899.955969915 Eh
Zero-point correction 0.290663 Eh
Thermal correction to Energy 0.307135 Eh
Thermal correction to Enthalpy 0.308079 Eh
Thermal correction to Gibbs Free Energy 0.246350 Eh
Sum of electronic and zero-point Energies -899.665307 Eh
Sum of electronic and thermal Energies -899.648835 Eh
Sum of electronic and thermal Enthalpies -899.647891 Eh
Sum of electronic and thermal Free Energies -899.709620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9564 -3.2928 0.1231 3.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7781 -104.0725 -133.6744 -12.0927 0.1082 1.6875

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