GENERAL INFO

Title: 000047898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 F 3 N 1 O 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: -1160.78245308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8643 -3.5379 2.8637 4.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2563 -132.7748 -135.0420 -1.2046 -9.7298 -0.9274

JOB |

Energies

Energy Value Units
SCF Done: -1160.78246947 Eh
Zero-point correction 0.294603 Eh
Thermal correction to Energy 0.316039 Eh
Thermal correction to Enthalpy 0.316983 Eh
Thermal correction to Gibbs Free Energy 0.242497 Eh
Sum of electronic and zero-point Energies -1160.487866 Eh
Sum of electronic and thermal Energies -1160.466430 Eh
Sum of electronic and thermal Enthalpies -1160.465486 Eh
Sum of electronic and thermal Free Energies -1160.539972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0189 -2.9533 3.3755 4.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1545 -134.0961 -136.2875 -2.0070 -7.9667 -1.0866

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