GENERAL INFO

Title: 000251280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12F3NO
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: -854.923138418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1489 1.3242 0.2762 3.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4776 -89.3287 -96.8451 17.2769 -2.5008 1.4423

JOB |

Energies

Energy Value Units
SCF Done: -854.923132197 Eh
Zero-point correction 0.211725 Eh
Thermal correction to Energy 0.227491 Eh
Thermal correction to Enthalpy 0.228435 Eh
Thermal correction to Gibbs Free Energy 0.165185 Eh
Sum of electronic and zero-point Energies -854.711407 Eh
Sum of electronic and thermal Energies -854.695641 Eh
Sum of electronic and thermal Enthalpies -854.694697 Eh
Sum of electronic and thermal Free Energies -854.757947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1703 -1.2587 -0.3327 3.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7018 -90.2262 -96.2545 -17.2631 -0.4040 1.7252

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