GENERAL INFO

Title: 000127234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 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: -1418.96455438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5834 -3.1112 0.5620 7.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8728 -201.6358 -181.9648 6.7741 5.0999 10.1600

JOB |

Energies

Energy Value Units
SCF Done: -1418.96450310 Eh
Zero-point correction 0.470769 Eh
Thermal correction to Energy 0.502596 Eh
Thermal correction to Enthalpy 0.503540 Eh
Thermal correction to Gibbs Free Energy 0.405927 Eh
Sum of electronic and zero-point Energies -1418.493734 Eh
Sum of electronic and thermal Energies -1418.461907 Eh
Sum of electronic and thermal Enthalpies -1418.460963 Eh
Sum of electronic and thermal Free Energies -1418.558576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5371 3.1263 -0.9059 7.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6675 -199.8585 -184.1113 -6.8394 -5.0259 11.8089

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