GENERAL INFO

Title: 000121960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 F 1 N 2 O 3
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: -1205.83652418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0211 5.8167 2.4910 6.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7446 -149.9944 -143.3198 -6.7896 -4.1826 2.4045

JOB |

Energies

Energy Value Units
SCF Done: -1205.83654005 Eh
Zero-point correction 0.324674 Eh
Thermal correction to Energy 0.346684 Eh
Thermal correction to Enthalpy 0.347628 Eh
Thermal correction to Gibbs Free Energy 0.271971 Eh
Sum of electronic and zero-point Energies -1205.511866 Eh
Sum of electronic and thermal Energies -1205.489856 Eh
Sum of electronic and thermal Enthalpies -1205.488912 Eh
Sum of electronic and thermal Free Energies -1205.564569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9424 6.3280 0.5647 6.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4959 -146.4304 -147.0181 8.3880 -0.7026 -4.6673

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