GENERAL INFO

Title: 000281454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O3
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: -996.066551847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1746 0.9460 -1.2443 1.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6702 -122.4986 -129.2733 0.8042 -2.4409 2.0822

JOB |

Energies

Energy Value Units
SCF Done: -996.066587257 Eh
Zero-point correction 0.302594 Eh
Thermal correction to Energy 0.321486 Eh
Thermal correction to Enthalpy 0.322430 Eh
Thermal correction to Gibbs Free Energy 0.253953 Eh
Sum of electronic and zero-point Energies -995.763993 Eh
Sum of electronic and thermal Energies -995.745102 Eh
Sum of electronic and thermal Enthalpies -995.744157 Eh
Sum of electronic and thermal Free Energies -995.812634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4388 1.1894 -0.9305 1.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0338 -124.3565 -128.2120 0.8059 -1.1020 3.8722

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