GENERAL INFO

Title: sm5-10bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C10H13F3NO3
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: -968.296182450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5261 -11.3753 0.9013 11.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6373 -51.6970 -87.0145 -27.5475 12.5072 5.3399

JOB |

Energies

Energy Value Units
SCF Done: -968.296182450 Eh
Zero-point correction 0.230412 Eh
Thermal correction to Energy 0.248490 Eh
Thermal correction to Enthalpy 0.249434 Eh
Thermal correction to Gibbs Free Energy 0.181290 Eh
Sum of electronic and zero-point Energies -968.065771 Eh
Sum of electronic and thermal Energies -968.047692 Eh
Sum of electronic and thermal Enthalpies -968.046748 Eh
Sum of electronic and thermal Free Energies -968.114893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5261 -11.3753 0.9013 11.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6373 -51.6970 -87.0145 -27.5475 12.5072 5.3399

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