GENERAL INFO

Title: 000249399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H17NO2
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: -1242.67396854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8266 0.4747 0.7132 2.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0662 -155.1001 -178.9893 -0.4314 -0.3589 8.1599

JOB |

Energies

Energy Value Units
SCF Done: -1242.67396493 Eh
Zero-point correction 0.357552 Eh
Thermal correction to Energy 0.379769 Eh
Thermal correction to Enthalpy 0.380713 Eh
Thermal correction to Gibbs Free Energy 0.304796 Eh
Sum of electronic and zero-point Energies -1242.316413 Eh
Sum of electronic and thermal Energies -1242.294196 Eh
Sum of electronic and thermal Enthalpies -1242.293252 Eh
Sum of electronic and thermal Free Energies -1242.369169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8306 0.1743 -0.8233 2.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9678 -162.0306 -171.9947 1.0581 -0.0845 -13.5602

Report data Creative Commons License
This HTML file Creative Commons License