GENERAL INFO

Title: 000238367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11F3O2
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: -1065.01385483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2949 -1.5623 -0.1504 2.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9374 -122.0223 -122.5592 4.2724 1.6768 4.0996

JOB |

Energies

Energy Value Units
SCF Done: -1065.01385419 Eh
Zero-point correction 0.227498 Eh
Thermal correction to Energy 0.245636 Eh
Thermal correction to Enthalpy 0.246580 Eh
Thermal correction to Gibbs Free Energy 0.178025 Eh
Sum of electronic and zero-point Energies -1064.786356 Eh
Sum of electronic and thermal Energies -1064.768218 Eh
Sum of electronic and thermal Enthalpies -1064.767274 Eh
Sum of electronic and thermal Free Energies -1064.835830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3113 -1.5150 0.3544 2.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9818 -119.0731 -125.1359 4.7273 -0.4502 3.1934

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