GENERAL INFO

Title: 000018215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 F 3 N 2
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: -833.829804425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4930 -1.0477 2.5798 2.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0254 -96.5059 -92.5389 -9.8166 -1.1703 -1.7758

JOB |

Energies

Energy Value Units
SCF Done: -833.829763412 Eh
Zero-point correction 0.203109 Eh
Thermal correction to Energy 0.217406 Eh
Thermal correction to Enthalpy 0.218350 Eh
Thermal correction to Gibbs Free Energy 0.160506 Eh
Sum of electronic and zero-point Energies -833.626655 Eh
Sum of electronic and thermal Energies -833.612358 Eh
Sum of electronic and thermal Enthalpies -833.611414 Eh
Sum of electronic and thermal Free Energies -833.669258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0786 1.6213 -2.3154 2.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5287 -88.8150 -92.7426 10.9966 3.8677 -1.6319

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