GENERAL INFO

Title: 000092207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60284
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: -1414.36374465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5792 -1.4445 -0.1313 3.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7477 -185.1545 -157.4551 -5.9188 3.2690 2.2185

JOB |

Energies

Energy Value Units
SCF Done: -1414.36367202 Eh
Zero-point correction 0.402285 Eh
Thermal correction to Energy 0.429785 Eh
Thermal correction to Enthalpy 0.430730 Eh
Thermal correction to Gibbs Free Energy 0.342992 Eh
Sum of electronic and zero-point Energies -1413.961387 Eh
Sum of electronic and thermal Energies -1413.933887 Eh
Sum of electronic and thermal Enthalpies -1413.932942 Eh
Sum of electronic and thermal Free Energies -1414.020680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5982 -0.3372 -1.3600 3.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8661 -161.6028 -181.0257 -5.1233 -5.2783 -10.0749

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