GENERAL INFO

Title: 000150033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100211
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: -919.800840207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3009 -2.9674 0.0491 3.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3810 -121.9871 -134.4399 4.3451 0.8317 2.4982

JOB |

Energies

Energy Value Units
SCF Done: -919.800834571 Eh
Zero-point correction 0.279491 Eh
Thermal correction to Energy 0.295887 Eh
Thermal correction to Enthalpy 0.296831 Eh
Thermal correction to Gibbs Free Energy 0.236479 Eh
Sum of electronic and zero-point Energies -919.521344 Eh
Sum of electronic and thermal Energies -919.504947 Eh
Sum of electronic and thermal Enthalpies -919.504003 Eh
Sum of electronic and thermal Free Energies -919.564356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3165 2.9608 -0.0365 3.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4380 -121.5425 -134.4280 -4.3652 -0.7560 2.5264

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