GENERAL INFO

Title: 000239082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144995
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: -899.934637312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9503 -1.8294 -1.5118 3.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8584 -114.4681 -129.9968 -0.6725 -12.7681 -3.5729

JOB |

Energies

Energy Value Units
SCF Done: -899.934688660 Eh
Zero-point correction 0.290188 Eh
Thermal correction to Energy 0.307407 Eh
Thermal correction to Enthalpy 0.308351 Eh
Thermal correction to Gibbs Free Energy 0.245086 Eh
Sum of electronic and zero-point Energies -899.644501 Eh
Sum of electronic and thermal Energies -899.627282 Eh
Sum of electronic and thermal Enthalpies -899.626338 Eh
Sum of electronic and thermal Free Energies -899.689603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7286 -2.0697 -1.6139 3.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4875 -114.4630 -130.4963 0.0044 -11.9952 -4.3492

Report data Creative Commons License
This HTML file Creative Commons License