GENERAL INFO

Title: 000102243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 F 2 O 5
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: -1466.02138799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4350 0.8669 2.7980 7.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.6864 -163.1424 -182.7552 -3.9327 32.8027 -1.8248

JOB |

Energies

Energy Value Units
SCF Done: -1466.02139341 Eh
Zero-point correction 0.444392 Eh
Thermal correction to Energy 0.473064 Eh
Thermal correction to Enthalpy 0.474008 Eh
Thermal correction to Gibbs Free Energy 0.385166 Eh
Sum of electronic and zero-point Energies -1465.577002 Eh
Sum of electronic and thermal Energies -1465.548329 Eh
Sum of electronic and thermal Enthalpies -1465.547385 Eh
Sum of electronic and thermal Free Energies -1465.636227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4507 1.2230 2.6215 7.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.3885 -163.5109 -181.6724 0.0881 32.7949 -4.1084

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