GENERAL INFO

Title: 000122747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 8
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: -1376.57390428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0021 -4.5794 4.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5766 -175.6097 -179.9592 31.5791 0.0090 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1376.57390098 Eh
Zero-point correction 0.405694 Eh
Thermal correction to Energy 0.435538 Eh
Thermal correction to Enthalpy 0.436482 Eh
Thermal correction to Gibbs Free Energy 0.341717 Eh
Sum of electronic and zero-point Energies -1376.168207 Eh
Sum of electronic and thermal Energies -1376.138363 Eh
Sum of electronic and thermal Enthalpies -1376.137419 Eh
Sum of electronic and thermal Free Energies -1376.232184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0004 -4.5794 4.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3898 -174.7979 -180.1594 32.4700 -0.0012 -0.0002

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