GENERAL INFO

Title: 000278709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176783
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: -1242.67256734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0749 -1.3612 0.4368 2.5197

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8036 -148.8352 -186.5635 2.9646 -3.5313 -2.8806

JOB |

Energies

Energy Value Units
SCF Done: -1242.67253217 Eh
Zero-point correction 0.357481 Eh
Thermal correction to Energy 0.379729 Eh
Thermal correction to Enthalpy 0.380673 Eh
Thermal correction to Gibbs Free Energy 0.304991 Eh
Sum of electronic and zero-point Energies -1242.315051 Eh
Sum of electronic and thermal Energies -1242.292804 Eh
Sum of electronic and thermal Enthalpies -1242.291859 Eh
Sum of electronic and thermal Free Energies -1242.367541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1172 1.2772 -0.4865 2.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5372 -149.2617 -186.2931 -2.3148 3.7581 -4.1863

Report data Creative Commons License
This HTML file Creative Commons License