GENERAL INFO

Title: 000217608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O3
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: -998.471723151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0781 6.7042 1.7594 6.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7739 -137.3422 -143.3461 5.1134 0.4403 0.5843

JOB |

Energies

Energy Value Units
SCF Done: -998.471698769 Eh
Zero-point correction 0.342201 Eh
Thermal correction to Energy 0.362784 Eh
Thermal correction to Enthalpy 0.363729 Eh
Thermal correction to Gibbs Free Energy 0.290378 Eh
Sum of electronic and zero-point Energies -998.129498 Eh
Sum of electronic and thermal Energies -998.108914 Eh
Sum of electronic and thermal Enthalpies -998.107970 Eh
Sum of electronic and thermal Free Energies -998.181321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0952 -6.9308 -0.0125 6.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7713 -137.6350 -143.2611 -3.6816 0.0652 -0.0411

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