GENERAL INFO

Title: 000125364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1418.03039898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8881 -1.0432 1.6656 2.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1073 -173.8756 -180.0357 -11.1402 15.7778 4.4976

JOB |

Energies

Energy Value Units
SCF Done: -1418.03027272 Eh
Zero-point correction 0.466894 Eh
Thermal correction to Energy 0.495204 Eh
Thermal correction to Enthalpy 0.496148 Eh
Thermal correction to Gibbs Free Energy 0.409751 Eh
Sum of electronic and zero-point Energies -1417.563379 Eh
Sum of electronic and thermal Energies -1417.535069 Eh
Sum of electronic and thermal Enthalpies -1417.534125 Eh
Sum of electronic and thermal Free Energies -1417.620522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7502 -2.0056 -0.5853 2.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1508 -179.1661 -172.1542 19.5250 3.8620 -1.9240

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