GENERAL INFO

Title: 000101528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 F 2 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: -1542.37890262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0197 1.4709 -1.4568 9.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9442 -174.1396 -177.2766 -14.7167 21.0715 9.2396

JOB |

Energies

Energy Value Units
SCF Done: -1542.37869668 Eh
Zero-point correction 0.471060 Eh
Thermal correction to Energy 0.501243 Eh
Thermal correction to Enthalpy 0.502187 Eh
Thermal correction to Gibbs Free Energy 0.411576 Eh
Sum of electronic and zero-point Energies -1541.907637 Eh
Sum of electronic and thermal Energies -1541.877454 Eh
Sum of electronic and thermal Enthalpies -1541.876510 Eh
Sum of electronic and thermal Free Energies -1541.967120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9975 1.0253 1.9002 9.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0213 -170.5492 -181.7207 9.5272 24.9509 -7.8867

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