GENERAL INFO

Title: 000063042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 F 1 O 4
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: -1253.63306762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5276 -0.2786 -3.2561 6.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6380 -144.2918 -164.6815 4.7014 23.2263 -7.6089

JOB |

Energies

Energy Value Units
SCF Done: -1253.63301163 Eh
Zero-point correction 0.443365 Eh
Thermal correction to Energy 0.468581 Eh
Thermal correction to Enthalpy 0.469525 Eh
Thermal correction to Gibbs Free Energy 0.390663 Eh
Sum of electronic and zero-point Energies -1253.189647 Eh
Sum of electronic and thermal Energies -1253.164430 Eh
Sum of electronic and thermal Enthalpies -1253.163486 Eh
Sum of electronic and thermal Free Energies -1253.242348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4556 -0.2240 3.3773 6.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0594 -143.6733 -166.4757 -4.8961 24.2817 7.0989

Report data Creative Commons License
This HTML file Creative Commons License