GENERAL INFO

Title: 000013095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 F 3 N 1 O 3
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: -1005.21238283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7065 1.6794 -1.6908 4.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2776 -94.7044 -104.8256 -26.3395 -14.4018 3.4497

JOB |

Energies

Energy Value Units
SCF Done: -1005.21233805 Eh
Zero-point correction 0.220110 Eh
Thermal correction to Energy 0.238040 Eh
Thermal correction to Enthalpy 0.238984 Eh
Thermal correction to Gibbs Free Energy 0.168456 Eh
Sum of electronic and zero-point Energies -1004.992228 Eh
Sum of electronic and thermal Energies -1004.974298 Eh
Sum of electronic and thermal Enthalpies -1004.973354 Eh
Sum of electronic and thermal Free Energies -1005.043882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6200 1.2665 -2.1710 4.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1999 -93.8062 -105.5765 -28.6924 -7.2484 1.5569

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