GENERAL INFO

Title: 000178301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 O 6
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: -1225.10390144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1866 -1.7836 -5.5716 7.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7694 -131.5782 -162.5906 0.0933 -8.4852 -6.7492

JOB |

Energies

Energy Value Units
SCF Done: -1225.10389891 Eh
Zero-point correction 0.383340 Eh
Thermal correction to Energy 0.406528 Eh
Thermal correction to Enthalpy 0.407472 Eh
Thermal correction to Gibbs Free Energy 0.330442 Eh
Sum of electronic and zero-point Energies -1224.720559 Eh
Sum of electronic and thermal Energies -1224.697371 Eh
Sum of electronic and thermal Enthalpies -1224.696427 Eh
Sum of electronic and thermal Free Energies -1224.773457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1018 -1.7941 -5.6463 7.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4004 -131.4765 -162.9421 -0.9323 -8.3720 -6.5550

Report data Creative Commons License
This HTML file Creative Commons License