GENERAL INFO

Title: 2_D-J
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501092
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: -390.952348906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1972 1.2219 -0.1927 2.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4211 -51.2984 -55.2622 -0.9185 0.2535 0.5692

JOB |

Energies

Energy Value Units
SCF Done: -390.952348906 Eh
Zero-point correction 0.246138 Eh
Thermal correction to Energy 0.256987 Eh
Thermal correction to Enthalpy 0.257932 Eh
Thermal correction to Gibbs Free Energy 0.210433 Eh
Sum of electronic and zero-point Energies -390.706211 Eh
Sum of electronic and thermal Energies -390.695361 Eh
Sum of electronic and thermal Enthalpies -390.694417 Eh
Sum of electronic and thermal Free Energies -390.741916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1972 1.2219 -0.1927 2.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4211 -51.2984 -55.2622 -0.9185 0.2535 0.5692

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