GENERAL INFO

Title: 15_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501133
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: -586.311636469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1355 -3.4744 -0.3736 7.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0827 -72.2416 -83.2517 8.5867 -0.6320 1.5259

JOB |

Energies

Energy Value Units
SCF Done: -586.311636469 Eh
Zero-point correction 0.370037 Eh
Thermal correction to Energy 0.385426 Eh
Thermal correction to Enthalpy 0.386370 Eh
Thermal correction to Gibbs Free Energy 0.329048 Eh
Sum of electronic and zero-point Energies -585.941599 Eh
Sum of electronic and thermal Energies -585.926211 Eh
Sum of electronic and thermal Enthalpies -585.925266 Eh
Sum of electronic and thermal Free Energies -585.982589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1355 -3.4744 -0.3736 7.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0827 -72.2415 -83.2517 8.5867 -0.6320 1.5259

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