GENERAL INFO

Title: 9_F1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501115
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: -586.307419865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5157 2.6185 0.2868 4.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9168 -75.9126 -84.2189 -2.7072 -0.0248 -0.9279

JOB |

Energies

Energy Value Units
SCF Done: -586.307419865 Eh
Zero-point correction 0.371344 Eh
Thermal correction to Energy 0.386517 Eh
Thermal correction to Enthalpy 0.387461 Eh
Thermal correction to Gibbs Free Energy 0.331119 Eh
Sum of electronic and zero-point Energies -585.936076 Eh
Sum of electronic and thermal Energies -585.920903 Eh
Sum of electronic and thermal Enthalpies -585.919959 Eh
Sum of electronic and thermal Free Energies -585.976301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5157 2.6185 0.2868 4.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9168 -75.9126 -84.2189 -2.7072 -0.0248 -0.9279

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