GENERAL INFO

Title: 000251370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24O6
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: -1302.34564576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4656 1.1552 -1.1637 2.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7358 -160.6906 -139.3280 -2.6001 5.8702 17.7073

JOB |

Energies

Energy Value Units
SCF Done: -1302.34569070 Eh
Zero-point correction 0.411196 Eh
Thermal correction to Energy 0.439883 Eh
Thermal correction to Enthalpy 0.440827 Eh
Thermal correction to Gibbs Free Energy 0.347559 Eh
Sum of electronic and zero-point Energies -1301.934495 Eh
Sum of electronic and thermal Energies -1301.905808 Eh
Sum of electronic and thermal Enthalpies -1301.904864 Eh
Sum of electronic and thermal Free Energies -1301.998132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4893 1.3439 0.9024 2.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5125 -146.3293 -153.8629 -5.9685 -1.0117 -20.5338

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