GENERAL INFO

Title: 000299393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11F12NO2
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: -2017.55509090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7986 2.4541 2.2066 4.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3700 -157.9688 -182.7705 3.2375 -7.3254 6.5194

JOB |

Energies

Energy Value Units
SCF Done: -2017.55512723 Eh
Zero-point correction 0.259111 Eh
Thermal correction to Energy 0.288015 Eh
Thermal correction to Enthalpy 0.288960 Eh
Thermal correction to Gibbs Free Energy 0.199869 Eh
Sum of electronic and zero-point Energies -2017.296017 Eh
Sum of electronic and thermal Energies -2017.267112 Eh
Sum of electronic and thermal Enthalpies -2017.266168 Eh
Sum of electronic and thermal Free Energies -2017.355258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5248 2.4612 -2.5085 4.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9885 -158.0110 -183.2886 -2.0609 -7.9638 -7.7002

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