GENERAL INFO

Title: 000186347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110493
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: -919.817629268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 0.0004 -0.0006 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3602 -122.3806 -129.4958 28.7711 5.5687 5.2221

JOB |

Energies

Energy Value Units
SCF Done: -919.817620249 Eh
Zero-point correction 0.277175 Eh
Thermal correction to Energy 0.294637 Eh
Thermal correction to Enthalpy 0.295581 Eh
Thermal correction to Gibbs Free Energy 0.231113 Eh
Sum of electronic and zero-point Energies -919.540445 Eh
Sum of electronic and thermal Energies -919.522983 Eh
Sum of electronic and thermal Enthalpies -919.522039 Eh
Sum of electronic and thermal Free Energies -919.586507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -0.0002 0.0003 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0255 -118.2178 -130.9933 -29.4970 -0.0339 -0.0102

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