GENERAL INFO

Title: 000299165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188311
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: -1146.37925381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5887 3.8480 -0.5640 4.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1284 -129.9402 -147.7849 8.2510 -1.7902 -6.4277

JOB |

Energies

Energy Value Units
SCF Done: -1146.37927755 Eh
Zero-point correction 0.308590 Eh
Thermal correction to Energy 0.331254 Eh
Thermal correction to Enthalpy 0.332198 Eh
Thermal correction to Gibbs Free Energy 0.255022 Eh
Sum of electronic and zero-point Energies -1146.070688 Eh
Sum of electronic and thermal Energies -1146.048024 Eh
Sum of electronic and thermal Enthalpies -1146.047079 Eh
Sum of electronic and thermal Free Energies -1146.124256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4489 -3.9743 0.1865 4.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0714 -128.6220 -148.8909 -8.1592 1.3400 -4.2511

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