GENERAL INFO

Title: sm5-8beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C9H9F3NO
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -777.342792673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1607 -6.4290 3.0749 9.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6091 -57.2418 -68.1411 -1.6201 1.8461 4.4095

JOB |

Energies

Energy Value Units
SCF Done: -777.342792673 Eh
Zero-point correction 0.173067 Eh
Thermal correction to Energy 0.185740 Eh
Thermal correction to Enthalpy 0.186684 Eh
Thermal correction to Gibbs Free Energy 0.132635 Eh
Sum of electronic and zero-point Energies -777.169726 Eh
Sum of electronic and thermal Energies -777.157053 Eh
Sum of electronic and thermal Enthalpies -777.156109 Eh
Sum of electronic and thermal Free Energies -777.210157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1607 -6.4290 3.0749 9.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6091 -57.2418 -68.1411 -1.6201 1.8461 4.4095

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