GENERAL INFO

Title: 000016795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 F 3 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: -1099.27247417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1702 0.0661 -1.1761 1.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3860 -120.6616 -120.8714 -24.2807 8.6932 -0.3971

JOB |

Energies

Energy Value Units
SCF Done: -1099.27248008 Eh
Zero-point correction 0.236068 Eh
Thermal correction to Energy 0.253941 Eh
Thermal correction to Enthalpy 0.254885 Eh
Thermal correction to Gibbs Free Energy 0.187913 Eh
Sum of electronic and zero-point Energies -1099.036413 Eh
Sum of electronic and thermal Energies -1099.018539 Eh
Sum of electronic and thermal Enthalpies -1099.017595 Eh
Sum of electronic and thermal Free Energies -1099.084567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1718 -0.1018 -1.1721 1.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2343 -119.0491 -120.8975 -23.2600 -8.7346 0.5970

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