GENERAL INFO

Title: 000270726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O4
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: -1072.42721412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3134 4.6116 -0.2297 4.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7076 -150.9724 -132.2804 -27.9509 3.8228 -3.9944

JOB |

Energies

Energy Value Units
SCF Done: -1072.42720139 Eh
Zero-point correction 0.328352 Eh
Thermal correction to Energy 0.349948 Eh
Thermal correction to Enthalpy 0.350893 Eh
Thermal correction to Gibbs Free Energy 0.274291 Eh
Sum of electronic and zero-point Energies -1072.098849 Eh
Sum of electronic and thermal Energies -1072.077253 Eh
Sum of electronic and thermal Enthalpies -1072.076309 Eh
Sum of electronic and thermal Free Energies -1072.152911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3239 -4.6166 0.0233 4.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8770 -150.1567 -132.8219 -28.8256 -2.1294 4.7019

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