GENERAL INFO

Title: 000158806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 F 1 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: -1443.21006200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0924 1.2050 2.2379 4.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0235 -179.1822 -178.1768 -21.5486 -24.2182 -0.2559

JOB |

Energies

Energy Value Units
SCF Done: -1443.20995899 Eh
Zero-point correction 0.479108 Eh
Thermal correction to Energy 0.508726 Eh
Thermal correction to Enthalpy 0.509671 Eh
Thermal correction to Gibbs Free Energy 0.418439 Eh
Sum of electronic and zero-point Energies -1442.730851 Eh
Sum of electronic and thermal Energies -1442.701233 Eh
Sum of electronic and thermal Enthalpies -1442.700288 Eh
Sum of electronic and thermal Free Energies -1442.791520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0034 -1.1232 2.4342 4.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4957 -180.4227 -179.5077 -21.0176 27.4400 1.7238

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