GENERAL INFO

Title: 000198785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 3
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: -994.889195110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3888 0.3209 -1.9619 3.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5886 -118.9402 -137.4381 1.8608 -2.6803 0.4974

JOB |

Energies

Energy Value Units
SCF Done: -994.889203303 Eh
Zero-point correction 0.282863 Eh
Thermal correction to Energy 0.300157 Eh
Thermal correction to Enthalpy 0.301101 Eh
Thermal correction to Gibbs Free Energy 0.238499 Eh
Sum of electronic and zero-point Energies -994.606340 Eh
Sum of electronic and thermal Energies -994.589047 Eh
Sum of electronic and thermal Enthalpies -994.588103 Eh
Sum of electronic and thermal Free Energies -994.650704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4505 0.1130 -1.8748 3.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3721 -118.8009 -137.2331 1.0467 -2.4437 -0.4652

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