GENERAL INFO

Title: prod5-1beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338178
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: -509.299590200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7375 0.0384 -9.1223 9.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6019 -40.8256 -10.4339 -0.0269 -3.6166 -0.0075

JOB |

Energies

Energy Value Units
SCF Done: -509.299590200 Eh
Zero-point correction 0.091837 Eh
Thermal correction to Energy 0.100192 Eh
Thermal correction to Enthalpy 0.101137 Eh
Thermal correction to Gibbs Free Energy 0.057831 Eh
Sum of electronic and zero-point Energies -509.207754 Eh
Sum of electronic and thermal Energies -509.199398 Eh
Sum of electronic and thermal Enthalpies -509.198454 Eh
Sum of electronic and thermal Free Energies -509.241759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7375 0.0384 -9.1223 9.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6019 -40.8256 -10.4339 -0.0269 -3.6166 -0.0075

Report data Creative Commons License
This HTML file Creative Commons License