GENERAL INFO

Title: 000004871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 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: -1416.59609416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3704 -2.4284 0.3718 2.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7721 -177.6958 -185.0373 19.2536 -16.7624 -0.9530

JOB |

Energies

Energy Value Units
SCF Done: -1416.59610467 Eh
Zero-point correction 0.428055 Eh
Thermal correction to Energy 0.457408 Eh
Thermal correction to Enthalpy 0.458352 Eh
Thermal correction to Gibbs Free Energy 0.366954 Eh
Sum of electronic and zero-point Energies -1416.168050 Eh
Sum of electronic and thermal Energies -1416.138697 Eh
Sum of electronic and thermal Enthalpies -1416.137752 Eh
Sum of electronic and thermal Free Energies -1416.229151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4189 2.4460 -0.1222 2.4846

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3062 -176.8112 -184.4563 22.8367 13.9516 0.3802

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