GENERAL INFO

Title: 000275179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O4
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: -1071.23799469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0003 -0.2563 0.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4965 -157.5345 -133.5815 -11.8383 0.0053 0.0215

JOB |

Energies

Energy Value Units
SCF Done: -1071.23799501 Eh
Zero-point correction 0.303639 Eh
Thermal correction to Energy 0.325468 Eh
Thermal correction to Enthalpy 0.326412 Eh
Thermal correction to Gibbs Free Energy 0.250153 Eh
Sum of electronic and zero-point Energies -1070.934356 Eh
Sum of electronic and thermal Energies -1070.912527 Eh
Sum of electronic and thermal Enthalpies -1070.911583 Eh
Sum of electronic and thermal Free Energies -1070.987842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 -0.2563 0.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4355 -157.5954 -133.5892 -11.6540 -0.0046 0.0000

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