GENERAL INFO

Title: 000185579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 12 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: -994.712809492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9182 6.6357 0.1139 6.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5844 -136.0619 -143.9573 -17.3370 -2.3922 0.2241

JOB |

Energies

Energy Value Units
SCF Done: -994.712814319 Eh
Zero-point correction 0.268570 Eh
Thermal correction to Energy 0.285558 Eh
Thermal correction to Enthalpy 0.286502 Eh
Thermal correction to Gibbs Free Energy 0.223022 Eh
Sum of electronic and zero-point Energies -994.444245 Eh
Sum of electronic and thermal Energies -994.427256 Eh
Sum of electronic and thermal Enthalpies -994.426312 Eh
Sum of electronic and thermal Free Energies -994.489793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9657 -6.6227 -0.0334 6.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7834 -135.5106 -143.9509 17.4185 2.2455 0.2693

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