GENERAL INFO

Title: 000043244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 3
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: -994.847159942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7384 0.4357 -1.1409 2.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1353 -129.6861 -135.0605 -3.0230 -4.4880 -5.1160

JOB |

Energies

Energy Value Units
SCF Done: -994.847143881 Eh
Zero-point correction 0.282433 Eh
Thermal correction to Energy 0.299515 Eh
Thermal correction to Enthalpy 0.300459 Eh
Thermal correction to Gibbs Free Energy 0.238541 Eh
Sum of electronic and zero-point Energies -994.564711 Eh
Sum of electronic and thermal Energies -994.547629 Eh
Sum of electronic and thermal Enthalpies -994.546684 Eh
Sum of electronic and thermal Free Energies -994.608603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7343 0.4622 -1.1369 2.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6035 -129.5240 -135.2157 -3.1517 -4.3981 -5.0178

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