GENERAL INFO

Title: 000190459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 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: -1300.05255197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2363 0.3418 -1.2543 1.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2352 -154.6499 -182.9770 -0.7658 -9.5795 -12.0125

JOB |

Energies

Energy Value Units
SCF Done: -1300.05251517 Eh
Zero-point correction 0.373947 Eh
Thermal correction to Energy 0.397607 Eh
Thermal correction to Enthalpy 0.398551 Eh
Thermal correction to Gibbs Free Energy 0.318508 Eh
Sum of electronic and zero-point Energies -1299.678568 Eh
Sum of electronic and thermal Energies -1299.654908 Eh
Sum of electronic and thermal Enthalpies -1299.653964 Eh
Sum of electronic and thermal Free Energies -1299.734007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2817 1.0997 0.6784 1.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0323 -156.6290 -181.5736 -4.7486 -6.9490 -13.8794

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