GENERAL INFO

Title: 000187313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 4
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: -1072.39601816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5672 0.3080 -2.8891 4.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2728 -140.6445 -140.5072 14.7128 10.1235 2.1785

JOB |

Energies

Energy Value Units
SCF Done: -1072.39599621 Eh
Zero-point correction 0.330416 Eh
Thermal correction to Energy 0.350595 Eh
Thermal correction to Enthalpy 0.351539 Eh
Thermal correction to Gibbs Free Energy 0.282951 Eh
Sum of electronic and zero-point Energies -1072.065580 Eh
Sum of electronic and thermal Energies -1072.045401 Eh
Sum of electronic and thermal Enthalpies -1072.044457 Eh
Sum of electronic and thermal Free Energies -1072.113045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6586 -0.2370 -2.7794 4.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5373 -140.8886 -139.9424 14.9416 -9.5512 -2.4255

Report data Creative Commons License
This HTML file Creative Commons License