GENERAL INFO

Title: 000005876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 F 1 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: -1290.73963062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7625 0.5041 -3.5394 4.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2589 -156.8057 -165.4104 18.8318 -19.0419 1.5299

JOB |

Energies

Energy Value Units
SCF Done: -1290.73954249 Eh
Zero-point correction 0.442880 Eh
Thermal correction to Energy 0.468432 Eh
Thermal correction to Enthalpy 0.469376 Eh
Thermal correction to Gibbs Free Energy 0.389245 Eh
Sum of electronic and zero-point Energies -1290.296662 Eh
Sum of electronic and thermal Energies -1290.271110 Eh
Sum of electronic and thermal Enthalpies -1290.270166 Eh
Sum of electronic and thermal Free Energies -1290.350297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6899 -0.3066 3.6170 4.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5451 -156.0934 -166.2856 -16.9016 21.3719 1.1466

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