GENERAL INFO

Title: 8_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501111
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: -586.308976595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0855 0.4269 1.7096 5.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4804 -78.0683 -80.1897 0.3529 4.9738 -0.1482

JOB |

Energies

Energy Value Units
SCF Done: -586.308976595 Eh
Zero-point correction 0.372380 Eh
Thermal correction to Energy 0.387639 Eh
Thermal correction to Enthalpy 0.388583 Eh
Thermal correction to Gibbs Free Energy 0.331402 Eh
Sum of electronic and zero-point Energies -585.936597 Eh
Sum of electronic and thermal Energies -585.921338 Eh
Sum of electronic and thermal Enthalpies -585.920394 Eh
Sum of electronic and thermal Free Energies -585.977574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0855 0.4269 1.7096 5.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4804 -78.0683 -80.1897 0.3528 4.9738 -0.1482

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