GENERAL INFO

Title: 000149699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -919.830137589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0565 -0.4940 1.2886 1.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5859 -110.8464 -131.2827 4.1466 -8.5770 0.4549

JOB |

Energies

Energy Value Units
SCF Done: -919.830151249 Eh
Zero-point correction 0.278582 Eh
Thermal correction to Energy 0.294451 Eh
Thermal correction to Enthalpy 0.295395 Eh
Thermal correction to Gibbs Free Energy 0.234001 Eh
Sum of electronic and zero-point Energies -919.551569 Eh
Sum of electronic and thermal Energies -919.535701 Eh
Sum of electronic and thermal Enthalpies -919.534756 Eh
Sum of electronic and thermal Free Energies -919.596150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0310 0.5852 1.2708 1.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8868 -111.1431 -131.3770 4.6295 8.0093 -1.7317

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