GENERAL INFO

Title: sm2-5beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H9F3NO
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: -624.972276733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4024 2.5101 -1.5180 5.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3361 -46.5931 -54.1088 -6.5061 -0.4377 0.9140

JOB |

Energies

Energy Value Units
SCF Done: -624.972276733 Eh
Zero-point correction 0.148575 Eh
Thermal correction to Energy 0.159333 Eh
Thermal correction to Enthalpy 0.160277 Eh
Thermal correction to Gibbs Free Energy 0.111956 Eh
Sum of electronic and zero-point Energies -624.823702 Eh
Sum of electronic and thermal Energies -624.812944 Eh
Sum of electronic and thermal Enthalpies -624.812000 Eh
Sum of electronic and thermal Free Energies -624.860321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4024 2.5101 -1.5180 5.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3361 -46.5931 -54.1088 -6.5061 -0.4377 0.9140

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