GENERAL INFO

Title: 000133844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1251.49155388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4726 2.5445 -4.1541 7.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6655 -126.2348 -163.3708 17.0676 0.8988 1.6716

JOB |

Energies

Energy Value Units
SCF Done: -1251.49155179 Eh
Zero-point correction 0.412911 Eh
Thermal correction to Energy 0.438088 Eh
Thermal correction to Enthalpy 0.439032 Eh
Thermal correction to Gibbs Free Energy 0.361094 Eh
Sum of electronic and zero-point Energies -1251.078641 Eh
Sum of electronic and thermal Energies -1251.053464 Eh
Sum of electronic and thermal Enthalpies -1251.052520 Eh
Sum of electronic and thermal Free Energies -1251.130458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4903 2.5432 4.1320 7.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0922 -126.9659 -163.8075 -17.6741 2.0813 -2.5371

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