GENERAL INFO

Title: 000010607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1451.45069973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0180 -3.0033 2.2078 3.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3570 -174.4339 -174.4633 6.9714 -12.6405 2.6502

JOB |

Energies

Energy Value Units
SCF Done: -1451.45083764 Eh
Zero-point correction 0.400627 Eh
Thermal correction to Energy 0.428772 Eh
Thermal correction to Enthalpy 0.429716 Eh
Thermal correction to Gibbs Free Energy 0.341143 Eh
Sum of electronic and zero-point Energies -1451.050211 Eh
Sum of electronic and thermal Energies -1451.022066 Eh
Sum of electronic and thermal Enthalpies -1451.021121 Eh
Sum of electronic and thermal Free Energies -1451.109694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7699 -3.2197 1.9906 3.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9976 -175.7186 -174.5432 6.6597 -11.6837 3.6479

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