GENERAL INFO

Title: 000118907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 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: -1489.56786082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6288 -0.1165 2.1520 2.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5649 -171.2245 -182.5015 5.3889 -4.4128 12.0137

JOB |

Energies

Energy Value Units
SCF Done: -1489.56784101 Eh
Zero-point correction 0.403489 Eh
Thermal correction to Energy 0.433875 Eh
Thermal correction to Enthalpy 0.434820 Eh
Thermal correction to Gibbs Free Energy 0.334610 Eh
Sum of electronic and zero-point Energies -1489.164352 Eh
Sum of electronic and thermal Energies -1489.133966 Eh
Sum of electronic and thermal Enthalpies -1489.133022 Eh
Sum of electronic and thermal Free Energies -1489.233231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5771 0.0476 2.1935 2.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5114 -169.6757 -183.6218 9.1676 -4.7631 11.5526

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