GENERAL INFO

Title: 000291386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14O4
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: -1069.94086856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 3.9812 0.0680 3.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1854 -131.4243 -129.3498 0.0456 -3.9367 -0.0461

JOB |

Energies

Energy Value Units
SCF Done: -1069.94087075 Eh
Zero-point correction 0.280374 Eh
Thermal correction to Energy 0.302294 Eh
Thermal correction to Enthalpy 0.303238 Eh
Thermal correction to Gibbs Free Energy 0.222003 Eh
Sum of electronic and zero-point Energies -1069.660497 Eh
Sum of electronic and thermal Energies -1069.638577 Eh
Sum of electronic and thermal Enthalpies -1069.637633 Eh
Sum of electronic and thermal Free Energies -1069.718868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0162 3.9818 0.0145 3.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4502 -130.8526 -129.0827 -0.0277 -4.5008 0.0017

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