GENERAL INFO

Title: 000291857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O5
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: -1146.37831104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3655 -9.3245 -0.7350 9.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1835 -175.4556 -138.3594 -5.0588 -1.1024 1.4851

JOB |

Energies

Energy Value Units
SCF Done: -1146.37838437 Eh
Zero-point correction 0.311173 Eh
Thermal correction to Energy 0.332109 Eh
Thermal correction to Enthalpy 0.333053 Eh
Thermal correction to Gibbs Free Energy 0.260737 Eh
Sum of electronic and zero-point Energies -1146.067212 Eh
Sum of electronic and thermal Energies -1146.046276 Eh
Sum of electronic and thermal Enthalpies -1146.045332 Eh
Sum of electronic and thermal Free Energies -1146.117648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4754 -9.3932 -0.9510 9.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6130 -176.9985 -138.2987 -0.4023 -1.1941 0.5871

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