GENERAL INFO

Title: 000248783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31FO3
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: -1180.94875934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8261 -0.0197 4.0157 7.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9348 -150.1713 -160.5802 -4.7376 -8.7808 3.7273

JOB |

Energies

Energy Value Units
SCF Done: -1180.94859677 Eh
Zero-point correction 0.486154 Eh
Thermal correction to Energy 0.511944 Eh
Thermal correction to Enthalpy 0.512888 Eh
Thermal correction to Gibbs Free Energy 0.429452 Eh
Sum of electronic and zero-point Energies -1180.462443 Eh
Sum of electronic and thermal Energies -1180.436653 Eh
Sum of electronic and thermal Enthalpies -1180.435709 Eh
Sum of electronic and thermal Free Energies -1180.519145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8827 1.0055 3.7997 7.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2402 -152.3330 -158.0684 -2.4429 9.3310 -5.5770

Report data Creative Commons License
This HTML file Creative Commons License