GENERAL INFO

Title: 000254805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15NO
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: -937.989978197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2474 -3.6246 -0.0001 4.2648

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4199 -138.7373 -124.6272 9.2873 -0.0001 -0.0095

JOB |

Energies

Energy Value Units
SCF Done: -937.989981042 Eh
Zero-point correction 0.295735 Eh
Thermal correction to Energy 0.312813 Eh
Thermal correction to Enthalpy 0.313757 Eh
Thermal correction to Gibbs Free Energy 0.248969 Eh
Sum of electronic and zero-point Energies -937.694246 Eh
Sum of electronic and thermal Energies -937.677168 Eh
Sum of electronic and thermal Enthalpies -937.676224 Eh
Sum of electronic and thermal Free Energies -937.741012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5018 3.4533 0.0008 4.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8322 -137.2060 -124.6270 -11.0875 -0.0039 -0.0128

Report data Creative Commons License
This HTML file Creative Commons License