GENERAL INFO

Title: 000174863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 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: -1414.40383322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2807 1.2532 -4.2113 4.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2351 -195.3692 -172.1036 -6.4631 16.5419 -5.2443

JOB |

Energies

Energy Value Units
SCF Done: -1414.40384085 Eh
Zero-point correction 0.400719 Eh
Thermal correction to Energy 0.428462 Eh
Thermal correction to Enthalpy 0.429406 Eh
Thermal correction to Gibbs Free Energy 0.338895 Eh
Sum of electronic and zero-point Energies -1414.003122 Eh
Sum of electronic and thermal Energies -1413.975379 Eh
Sum of electronic and thermal Enthalpies -1413.974435 Eh
Sum of electronic and thermal Free Energies -1414.064945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3306 1.3726 4.1579 4.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0212 -195.1413 -172.9603 6.9375 15.9715 5.6321

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