GENERAL INFO

Title: 000156234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -996.123003245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3271 6.2235 -0.9757 7.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8950 -143.5393 -124.2278 -14.4936 -12.8147 -4.1425

JOB |

Energies

Energy Value Units
SCF Done: -996.122926693 Eh
Zero-point correction 0.302795 Eh
Thermal correction to Energy 0.321811 Eh
Thermal correction to Enthalpy 0.322755 Eh
Thermal correction to Gibbs Free Energy 0.254674 Eh
Sum of electronic and zero-point Energies -995.820132 Eh
Sum of electronic and thermal Energies -995.801116 Eh
Sum of electronic and thermal Enthalpies -995.800171 Eh
Sum of electronic and thermal Free Energies -995.868253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4422 4.2483 4.5670 7.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9623 -139.5140 -128.0322 20.0934 -0.2435 -8.2621

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