GENERAL INFO

Title: 000266153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14F3NO2
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: -931.205555745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9208 -1.0232 -0.5573 4.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0274 -92.7590 -101.0051 9.0867 -1.9490 -14.9103

JOB |

Energies

Energy Value Units
SCF Done: -931.205455398 Eh
Zero-point correction 0.237970 Eh
Thermal correction to Energy 0.254598 Eh
Thermal correction to Enthalpy 0.255542 Eh
Thermal correction to Gibbs Free Energy 0.192464 Eh
Sum of electronic and zero-point Energies -930.967485 Eh
Sum of electronic and thermal Energies -930.950857 Eh
Sum of electronic and thermal Enthalpies -930.949913 Eh
Sum of electronic and thermal Free Energies -931.012991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0338 -0.5525 0.3947 4.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7542 -86.6701 -105.3480 -6.9769 -0.5778 12.2047

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