GENERAL INFO

Title: 000100569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 F 2 N 2 O 1
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: -1157.07147426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5911 1.8879 0.9022 2.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8411 -152.1277 -142.0877 -6.2806 -17.7684 -7.7816

JOB |

Energies

Energy Value Units
SCF Done: -1157.07145796 Eh
Zero-point correction 0.356042 Eh
Thermal correction to Energy 0.378645 Eh
Thermal correction to Enthalpy 0.379589 Eh
Thermal correction to Gibbs Free Energy 0.300972 Eh
Sum of electronic and zero-point Energies -1156.715415 Eh
Sum of electronic and thermal Energies -1156.692813 Eh
Sum of electronic and thermal Enthalpies -1156.691869 Eh
Sum of electronic and thermal Free Energies -1156.770486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5815 1.7851 1.1053 2.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7249 -152.1000 -142.0557 18.5054 -4.9570 -7.4006

Report data Creative Commons License
This HTML file Creative Commons License