GENERAL INFO

Title: 000100567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81459
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: -1157.07157369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3679 1.3970 1.0033 3.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2134 -146.8945 -143.1929 -5.4763 -9.9740 -5.7266

JOB |

Energies

Energy Value Units
SCF Done: -1157.07154352 Eh
Zero-point correction 0.356171 Eh
Thermal correction to Energy 0.378729 Eh
Thermal correction to Enthalpy 0.379674 Eh
Thermal correction to Gibbs Free Energy 0.301353 Eh
Sum of electronic and zero-point Energies -1156.715373 Eh
Sum of electronic and thermal Energies -1156.692814 Eh
Sum of electronic and thermal Enthalpies -1156.691870 Eh
Sum of electronic and thermal Free Energies -1156.770190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3695 1.4151 0.9735 3.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6241 -148.3210 -142.0227 13.0983 -1.2787 -4.7107

Report data Creative Commons License
This HTML file Creative Commons License