GENERAL INFO

Title: 6_D-E
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501104
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: -390.947467539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2812 0.0450 -0.7600 0.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9732 -50.9896 -57.7843 -0.7653 0.3286 0.7436

JOB |

Energies

Energy Value Units
SCF Done: -390.947467539 Eh
Zero-point correction 0.245207 Eh
Thermal correction to Energy 0.256079 Eh
Thermal correction to Enthalpy 0.257024 Eh
Thermal correction to Gibbs Free Energy 0.209331 Eh
Sum of electronic and zero-point Energies -390.702261 Eh
Sum of electronic and thermal Energies -390.691388 Eh
Sum of electronic and thermal Enthalpies -390.690444 Eh
Sum of electronic and thermal Free Energies -390.738137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2812 0.0450 -0.7600 0.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9732 -50.9896 -57.7843 -0.7653 0.3286 0.7436

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