GENERAL INFO

Title: 000220676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15NO3
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: -1126.30839347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0451 -0.3034 2.9332 2.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3740 -133.1084 -163.0028 0.0017 -4.2712 8.5226

JOB |

Energies

Energy Value Units
SCF Done: -1126.30842503 Eh
Zero-point correction 0.307525 Eh
Thermal correction to Energy 0.327624 Eh
Thermal correction to Enthalpy 0.328569 Eh
Thermal correction to Gibbs Free Energy 0.257016 Eh
Sum of electronic and zero-point Energies -1126.000900 Eh
Sum of electronic and thermal Energies -1125.980801 Eh
Sum of electronic and thermal Enthalpies -1125.979857 Eh
Sum of electronic and thermal Free Energies -1126.051409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0697 0.1911 -2.9419 2.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1448 -132.4681 -163.8512 0.6358 2.5850 7.3898

Report data Creative Commons License
This HTML file Creative Commons License