GENERAL INFO

Title: 000161176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101784
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: -1414.37978387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9198 -2.3559 0.6004 3.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1580 -175.3764 -167.4616 -5.2739 -9.3737 10.0824

JOB |

Energies

Energy Value Units
SCF Done: -1414.37980657 Eh
Zero-point correction 0.401309 Eh
Thermal correction to Energy 0.428820 Eh
Thermal correction to Enthalpy 0.429764 Eh
Thermal correction to Gibbs Free Energy 0.342241 Eh
Sum of electronic and zero-point Energies -1413.978498 Eh
Sum of electronic and thermal Energies -1413.950987 Eh
Sum of electronic and thermal Enthalpies -1413.950042 Eh
Sum of electronic and thermal Free Energies -1414.037565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9127 2.1061 -1.2281 3.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9895 -169.4033 -173.6693 7.6455 7.3871 10.6926

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