GENERAL INFO

Title: sm4dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C15H10F3
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: -876.597994533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9433 -15.8458 0.0339 15.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7802 -20.5368 -92.1223 14.1286 -0.2720 -1.4003

JOB |

Energies

Energy Value Units
SCF Done: -876.597994533 Eh
Zero-point correction 0.209528 Eh
Thermal correction to Energy 0.224400 Eh
Thermal correction to Enthalpy 0.225345 Eh
Thermal correction to Gibbs Free Energy 0.163574 Eh
Sum of electronic and zero-point Energies -876.388467 Eh
Sum of electronic and thermal Energies -876.373594 Eh
Sum of electronic and thermal Enthalpies -876.372650 Eh
Sum of electronic and thermal Free Energies -876.434421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9433 -15.8458 0.0339 15.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7802 -20.5368 -92.1223 14.1286 -0.2720 -1.4003

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