GENERAL INFO

Title: 000156149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 O 6
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: -1417.79051657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1353 1.0549 0.5070 4.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4983 -181.5464 -172.8640 -20.9997 -1.1112 8.1508

JOB |

Energies

Energy Value Units
SCF Done: -1417.79057593 Eh
Zero-point correction 0.450726 Eh
Thermal correction to Energy 0.480340 Eh
Thermal correction to Enthalpy 0.481284 Eh
Thermal correction to Gibbs Free Energy 0.387551 Eh
Sum of electronic and zero-point Energies -1417.339850 Eh
Sum of electronic and thermal Energies -1417.310236 Eh
Sum of electronic and thermal Enthalpies -1417.309292 Eh
Sum of electronic and thermal Free Energies -1417.403024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1866 0.8913 0.3883 4.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6238 -174.0381 -177.3608 -20.6905 5.1390 7.9663

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