GENERAL INFO

Title: 000189191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 N 2 O 1
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: -1031.28554412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2458 0.2327 2.4864 2.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4950 -142.9822 -146.1542 5.9925 1.2522 2.0787

JOB |

Energies

Energy Value Units
SCF Done: -1031.28557900 Eh
Zero-point correction 0.316987 Eh
Thermal correction to Energy 0.336765 Eh
Thermal correction to Enthalpy 0.337710 Eh
Thermal correction to Gibbs Free Energy 0.265671 Eh
Sum of electronic and zero-point Energies -1030.968592 Eh
Sum of electronic and thermal Energies -1030.948814 Eh
Sum of electronic and thermal Enthalpies -1030.947869 Eh
Sum of electronic and thermal Free Energies -1031.019908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2555 1.2483 2.1624 2.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5606 -141.7231 -147.4055 6.1344 -1.1781 0.2565

Report data Creative Commons License
This HTML file Creative Commons License