GENERAL INFO

Title: prod1-5beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H5F3N
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: -509.296575725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9342 0.4444 8.4480 8.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5082 -40.7851 -12.5050 0.4047 -3.3561 -0.1133

JOB |

Energies

Energy Value Units
SCF Done: -509.296575725 Eh
Zero-point correction 0.092231 Eh
Thermal correction to Energy 0.100636 Eh
Thermal correction to Enthalpy 0.101580 Eh
Thermal correction to Gibbs Free Energy 0.057879 Eh
Sum of electronic and zero-point Energies -509.204344 Eh
Sum of electronic and thermal Energies -509.195940 Eh
Sum of electronic and thermal Enthalpies -509.194995 Eh
Sum of electronic and thermal Free Energies -509.238696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9342 0.4444 8.4480 8.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5082 -40.7851 -12.5050 0.4047 -3.3561 -0.1133

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