GENERAL INFO

Title: 000005089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -1455.79803584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1531 -0.6353 0.9868 2.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7390 -180.0337 -157.5390 -5.6116 8.7786 -3.7023

JOB |

Energies

Energy Value Units
SCF Done: -1455.79802335 Eh
Zero-point correction 0.459426 Eh
Thermal correction to Energy 0.489121 Eh
Thermal correction to Enthalpy 0.490065 Eh
Thermal correction to Gibbs Free Energy 0.398361 Eh
Sum of electronic and zero-point Energies -1455.338597 Eh
Sum of electronic and thermal Energies -1455.308902 Eh
Sum of electronic and thermal Enthalpies -1455.307958 Eh
Sum of electronic and thermal Free Energies -1455.399662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9845 0.7704 1.2193 2.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3111 -181.0994 -158.1318 -0.5743 -9.8237 -4.5527

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