GENERAL INFO

Title: 000186668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 20 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: -1152.68766597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5126 -0.0690 -1.3244 1.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5144 -152.2037 -162.9566 -0.3933 12.9666 6.1834

JOB |

Energies

Energy Value Units
SCF Done: -1152.68773247 Eh
Zero-point correction 0.389720 Eh
Thermal correction to Energy 0.411473 Eh
Thermal correction to Enthalpy 0.412418 Eh
Thermal correction to Gibbs Free Energy 0.336377 Eh
Sum of electronic and zero-point Energies -1152.298013 Eh
Sum of electronic and thermal Energies -1152.276259 Eh
Sum of electronic and thermal Enthalpies -1152.275315 Eh
Sum of electronic and thermal Free Energies -1152.351356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4221 -0.0824 -1.3551 1.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7545 -152.0475 -164.7884 0.2120 11.7015 6.1262

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