GENERAL INFO

Title: 000149001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 F 4 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: -1201.99738694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3931 -4.2988 1.2252 7.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8922 -130.5714 -127.8667 -11.6021 3.5849 2.7634

JOB |

Energies

Energy Value Units
SCF Done: -1201.99732331 Eh
Zero-point correction 0.295813 Eh
Thermal correction to Energy 0.316095 Eh
Thermal correction to Enthalpy 0.317039 Eh
Thermal correction to Gibbs Free Energy 0.245548 Eh
Sum of electronic and zero-point Energies -1201.701510 Eh
Sum of electronic and thermal Energies -1201.681229 Eh
Sum of electronic and thermal Enthalpies -1201.680284 Eh
Sum of electronic and thermal Free Energies -1201.751775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8594 3.3791 -1.8198 7.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6012 -126.4628 -128.8014 7.6656 -5.8217 2.3324

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