GENERAL INFO

Title: 000009562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5996
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: -1290.74796068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1059 2.6754 3.8627 6.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3636 -144.9817 -168.4123 -13.2940 19.0235 -0.7882

JOB |

Energies

Energy Value Units
SCF Done: -1290.74793636 Eh
Zero-point correction 0.442181 Eh
Thermal correction to Energy 0.467999 Eh
Thermal correction to Enthalpy 0.468943 Eh
Thermal correction to Gibbs Free Energy 0.389117 Eh
Sum of electronic and zero-point Energies -1290.305756 Eh
Sum of electronic and thermal Energies -1290.279938 Eh
Sum of electronic and thermal Enthalpies -1290.278994 Eh
Sum of electronic and thermal Free Energies -1290.358819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1440 3.1591 3.4346 6.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.1735 -145.2462 -167.5274 -9.8720 20.0890 -4.1195

Report data Creative Commons License
This HTML file Creative Commons License