GENERAL INFO

Title: 000269324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O6
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: -1225.15213993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0392 1.2175 2.0501 2.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5683 -146.8105 -166.9136 -2.8542 -3.0739 -10.6935

JOB |

Energies

Energy Value Units
SCF Done: -1225.15206589 Eh
Zero-point correction 0.375660 Eh
Thermal correction to Energy 0.401725 Eh
Thermal correction to Enthalpy 0.402670 Eh
Thermal correction to Gibbs Free Energy 0.316848 Eh
Sum of electronic and zero-point Energies -1224.776406 Eh
Sum of electronic and thermal Energies -1224.750340 Eh
Sum of electronic and thermal Enthalpies -1224.749396 Eh
Sum of electronic and thermal Free Energies -1224.835218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0775 1.2651 2.0197 2.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1759 -147.6142 -166.7199 -2.4784 -1.9151 -11.4303

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