GENERAL INFO

Title: 000280122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16N2O
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: -1107.39098922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1178 -6.8714 -0.3911 6.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5106 -164.1877 -150.3066 -9.9258 -3.6828 12.6340

JOB |

Energies

Energy Value Units
SCF Done: -1107.39102156 Eh
Zero-point correction 0.327095 Eh
Thermal correction to Energy 0.349113 Eh
Thermal correction to Enthalpy 0.350057 Eh
Thermal correction to Gibbs Free Energy 0.274072 Eh
Sum of electronic and zero-point Energies -1107.063926 Eh
Sum of electronic and thermal Energies -1107.041908 Eh
Sum of electronic and thermal Enthalpies -1107.040964 Eh
Sum of electronic and thermal Free Energies -1107.116950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6610 6.8516 -1.1170 6.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3384 -159.4316 -156.3047 8.6206 2.6655 14.5649

Report data Creative Commons License
This HTML file Creative Commons License