GENERAL INFO

Title: 8_5-7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501110
Program: Gaussian 16 ES64L-G16RevC.01
Author: Lin, Audrey: Ahmed, Yusef: Tantillo, Dean
Formula: C15H25
Calculation type: Geometry optimization TS
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: -586.302954903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3126 -1.6415 -0.2995 4.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0755 -78.1489 -81.0992 2.7084 0.7809 0.6637

JOB |

Energies

Energy Value Units
SCF Done: -586.302954903 Eh
Zero-point correction 0.372475 Eh
Thermal correction to Energy 0.387016 Eh
Thermal correction to Enthalpy 0.387960 Eh
Thermal correction to Gibbs Free Energy 0.332888 Eh
Sum of electronic and zero-point Energies -585.930480 Eh
Sum of electronic and thermal Energies -585.915939 Eh
Sum of electronic and thermal Enthalpies -585.914995 Eh
Sum of electronic and thermal Free Energies -585.970067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3126 -1.6415 -0.2995 4.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0756 -78.1489 -81.0992 2.7084 0.7809 0.6637

Report data Creative Commons License
This HTML file Creative Commons License