GENERAL INFO

Title: 000224058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131290
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: -1013.08519867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0993 0.0835 -0.7258 1.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4274 -129.4950 -136.5096 0.2510 1.5154 -9.6242

JOB |

Energies

Energy Value Units
SCF Done: -1013.08520369 Eh
Zero-point correction 0.298613 Eh
Thermal correction to Energy 0.316339 Eh
Thermal correction to Enthalpy 0.317283 Eh
Thermal correction to Gibbs Free Energy 0.251204 Eh
Sum of electronic and zero-point Energies -1012.786591 Eh
Sum of electronic and thermal Energies -1012.768865 Eh
Sum of electronic and thermal Enthalpies -1012.767921 Eh
Sum of electronic and thermal Free Energies -1012.834000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0999 0.5458 0.4847 1.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6666 -123.0292 -142.9933 0.8738 1.3994 -2.4620

Report data Creative Commons License
This HTML file Creative Commons License