GENERAL INFO

Title: sm5-9bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C8H10F3N2O2
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: -869.812935452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7370 -7.1392 2.7356 11.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2174 -61.9618 -67.0332 -25.1812 -8.2156 7.7575

JOB |

Energies

Energy Value Units
SCF Done: -869.812935452 Eh
Zero-point correction 0.185691 Eh
Thermal correction to Energy 0.201125 Eh
Thermal correction to Enthalpy 0.202069 Eh
Thermal correction to Gibbs Free Energy 0.140808 Eh
Sum of electronic and zero-point Energies -869.627244 Eh
Sum of electronic and thermal Energies -869.611811 Eh
Sum of electronic and thermal Enthalpies -869.610867 Eh
Sum of electronic and thermal Free Energies -869.672127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7370 -7.1392 2.7356 11.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2174 -61.9618 -67.0332 -25.1812 -8.2156 7.7575

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