GENERAL INFO

Title: 000262157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H30FNO
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: -1160.81793234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6360 2.6464 0.5981 3.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6212 -166.6262 -156.0588 6.7608 1.4783 -6.6908

JOB |

Energies

Energy Value Units
SCF Done: -1160.81788557 Eh
Zero-point correction 0.484865 Eh
Thermal correction to Energy 0.509587 Eh
Thermal correction to Enthalpy 0.510531 Eh
Thermal correction to Gibbs Free Energy 0.427507 Eh
Sum of electronic and zero-point Energies -1160.333020 Eh
Sum of electronic and thermal Energies -1160.308298 Eh
Sum of electronic and thermal Enthalpies -1160.307354 Eh
Sum of electronic and thermal Free Energies -1160.390378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6973 2.5921 0.6610 3.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2691 -165.8736 -156.3757 6.9248 1.9394 -6.9276

Report data Creative Commons License
This HTML file Creative Commons License