GENERAL INFO

Title: 5_C-D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501101
Program: Gaussian 16 ES64L-G16RevC.01
Author: Lin, Audrey: Ahmed, Yusef: Tantillo, Dean
Formula: C10H17
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: -390.943692530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3556 -0.3965 -0.2781 5.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0413 -50.4144 -57.7952 -0.9435 1.0291 0.0184

JOB |

Energies

Energy Value Units
SCF Done: -390.943692530 Eh
Zero-point correction 0.244650 Eh
Thermal correction to Energy 0.255830 Eh
Thermal correction to Enthalpy 0.256775 Eh
Thermal correction to Gibbs Free Energy 0.208099 Eh
Sum of electronic and zero-point Energies -390.699042 Eh
Sum of electronic and thermal Energies -390.687862 Eh
Sum of electronic and thermal Enthalpies -390.686918 Eh
Sum of electronic and thermal Free Energies -390.735593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3556 -0.3965 -0.2781 5.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0413 -50.4145 -57.7952 -0.9435 1.0291 0.0184

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