GENERAL INFO

Title: 000126087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 O 7
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: -1374.02710850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0385 0.3146 0.4482 4.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3071 -170.9226 -167.1164 7.3475 1.9756 9.9230

JOB |

Energies

Energy Value Units
SCF Done: -1374.02704459 Eh
Zero-point correction 0.351178 Eh
Thermal correction to Energy 0.377119 Eh
Thermal correction to Enthalpy 0.378064 Eh
Thermal correction to Gibbs Free Energy 0.294452 Eh
Sum of electronic and zero-point Energies -1373.675866 Eh
Sum of electronic and thermal Energies -1373.649925 Eh
Sum of electronic and thermal Enthalpies -1373.648981 Eh
Sum of electronic and thermal Free Energies -1373.732593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0502 0.2935 0.3451 4.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3939 -170.0748 -168.1778 7.3300 0.5821 9.8928

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