GENERAL INFO

Title: 10_F2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501118
Program: Gaussian 16 ES64L-G16RevC.01
Author: Lin, Audrey: Ahmed, Yusef: Tantillo, Dean
Formula: C15H25
Calculation type: Geometry optimization Minimum
Method(s): mpw1pw91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -586.306692673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8172 2.6918 0.3238 3.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5513 -75.7195 -83.8768 -2.8853 -1.0003 -0.6997

JOB |

Energies

Energy Value Units
SCF Done: -586.306692673 Eh
Zero-point correction 0.371338 Eh
Thermal correction to Energy 0.386446 Eh
Thermal correction to Enthalpy 0.387390 Eh
Thermal correction to Gibbs Free Energy 0.331185 Eh
Sum of electronic and zero-point Energies -585.935355 Eh
Sum of electronic and thermal Energies -585.920247 Eh
Sum of electronic and thermal Enthalpies -585.919302 Eh
Sum of electronic and thermal Free Energies -585.975508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8172 2.6918 0.3238 3.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5513 -75.7195 -83.8768 -2.8853 -1.0003 -0.6997

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