GENERAL INFO

Title: 000272066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15NO2
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: -1013.14542086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9342 -1.9958 1.7543 3.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7645 -122.1085 -144.0001 -8.5147 5.6899 0.3082

JOB |

Energies

Energy Value Units
SCF Done: -1013.14541893 Eh
Zero-point correction 0.299382 Eh
Thermal correction to Energy 0.318902 Eh
Thermal correction to Enthalpy 0.319846 Eh
Thermal correction to Gibbs Free Energy 0.248863 Eh
Sum of electronic and zero-point Energies -1012.846037 Eh
Sum of electronic and thermal Energies -1012.826517 Eh
Sum of electronic and thermal Enthalpies -1012.825573 Eh
Sum of electronic and thermal Free Energies -1012.896556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0059 2.1572 1.4056 3.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6117 -124.4435 -142.4756 -10.7868 -3.0730 -4.8226

Report data Creative Commons License
This HTML file Creative Commons License