GENERAL INFO

Title: 000213529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16F3NO
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: -971.399383519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4108 1.8806 -2.5248 5.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9975 -109.3487 -110.4948 -9.5830 10.8435 -3.6497

JOB |

Energies

Energy Value Units
SCF Done: -971.399366143 Eh
Zero-point correction 0.273434 Eh
Thermal correction to Energy 0.290407 Eh
Thermal correction to Enthalpy 0.291351 Eh
Thermal correction to Gibbs Free Energy 0.227260 Eh
Sum of electronic and zero-point Energies -971.125932 Eh
Sum of electronic and thermal Energies -971.108960 Eh
Sum of electronic and thermal Enthalpies -971.108015 Eh
Sum of electronic and thermal Free Energies -971.172106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5475 2.9476 0.0233 5.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5755 -104.5662 -113.4584 -13.3571 -0.8337 0.3291

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