GENERAL INFO

Title: 000187895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 O 4
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: -1068.82727626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4327 -1.3659 -0.8140 5.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9234 -153.5571 -162.4917 -3.7935 -3.0399 7.6808

JOB |

Energies

Energy Value Units
SCF Done: -1068.82730361 Eh
Zero-point correction 0.258454 Eh
Thermal correction to Energy 0.278871 Eh
Thermal correction to Enthalpy 0.279816 Eh
Thermal correction to Gibbs Free Energy 0.208415 Eh
Sum of electronic and zero-point Energies -1068.568850 Eh
Sum of electronic and thermal Energies -1068.548432 Eh
Sum of electronic and thermal Enthalpies -1068.547488 Eh
Sum of electronic and thermal Free Energies -1068.618888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4121 -1.6563 -0.0022 5.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3213 -148.9988 -166.9155 -5.5070 -0.1320 0.0593

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