GENERAL INFO

Title: 000086188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 F 1 N 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: -1228.04466355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4770 -0.0090 -2.3439 6.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2786 -163.2685 -153.3269 -34.1614 10.2841 12.2876

JOB |

Energies

Energy Value Units
SCF Done: -1228.04461812 Eh
Zero-point correction 0.354853 Eh
Thermal correction to Energy 0.380943 Eh
Thermal correction to Enthalpy 0.381887 Eh
Thermal correction to Gibbs Free Energy 0.291290 Eh
Sum of electronic and zero-point Energies -1227.689765 Eh
Sum of electronic and thermal Energies -1227.663675 Eh
Sum of electronic and thermal Enthalpies -1227.662731 Eh
Sum of electronic and thermal Free Energies -1227.753328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5524 0.3311 -2.0963 6.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5169 -148.3600 -161.2668 -25.8081 19.6670 11.3446

Report data Creative Commons License
This HTML file Creative Commons License