GENERAL INFO

Title: 000094727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1071.20497329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0009 -1.1818 1.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8367 -146.3848 -139.0017 30.3698 -0.0016 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1071.20496619 Eh
Zero-point correction 0.304687 Eh
Thermal correction to Energy 0.325937 Eh
Thermal correction to Enthalpy 0.326881 Eh
Thermal correction to Gibbs Free Energy 0.253121 Eh
Sum of electronic and zero-point Energies -1070.900280 Eh
Sum of electronic and thermal Energies -1070.879029 Eh
Sum of electronic and thermal Enthalpies -1070.878085 Eh
Sum of electronic and thermal Free Energies -1070.951845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0009 1.1817 1.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2354 -144.9848 -139.2890 -31.9025 -0.0017 0.0005

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