GENERAL INFO

Title: 000183174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113533
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: -1414.40343931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6080 0.9520 2.0061 3.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4567 -176.6634 -163.6248 -1.4434 17.3029 5.9399

JOB |

Energies

Energy Value Units
SCF Done: -1414.40343847 Eh
Zero-point correction 0.402227 Eh
Thermal correction to Energy 0.428780 Eh
Thermal correction to Enthalpy 0.429725 Eh
Thermal correction to Gibbs Free Energy 0.345816 Eh
Sum of electronic and zero-point Energies -1414.001211 Eh
Sum of electronic and thermal Energies -1413.974658 Eh
Sum of electronic and thermal Enthalpies -1413.973714 Eh
Sum of electronic and thermal Free Energies -1414.057623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6133 1.4746 1.6532 3.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8726 -173.3819 -166.1641 2.4209 17.2438 8.0257

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