GENERAL INFO

Title: 000164496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 O 2
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: -1073.21905187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8405 -1.4674 0.6511 4.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1580 -131.3914 -155.4993 -6.9192 3.0776 -4.5316

JOB |

Energies

Energy Value Units
SCF Done: -1073.21905383 Eh
Zero-point correction 0.325386 Eh
Thermal correction to Energy 0.344436 Eh
Thermal correction to Enthalpy 0.345380 Eh
Thermal correction to Gibbs Free Energy 0.279293 Eh
Sum of electronic and zero-point Energies -1072.893668 Eh
Sum of electronic and thermal Energies -1072.874618 Eh
Sum of electronic and thermal Enthalpies -1072.873673 Eh
Sum of electronic and thermal Free Energies -1072.939761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8223 1.5123 0.6553 4.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0628 -131.6149 -155.4408 -6.9800 -3.0961 4.6350

Report data Creative Commons License
This HTML file Creative Commons License