GENERAL INFO

Title: 2_J
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501094
Program: Gaussian 16 ES64L-G16RevC.01
Author: Lin, Audrey: Ahmed, Yusef: Tantillo, Dean
Formula: C10H17
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: -390.965613201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9185 0.0627 0.2365 2.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8758 -51.6663 -54.4610 0.3209 -1.3744 0.1112

JOB |

Energies

Energy Value Units
SCF Done: -390.965613201 Eh
Zero-point correction 0.248361 Eh
Thermal correction to Energy 0.259562 Eh
Thermal correction to Enthalpy 0.260506 Eh
Thermal correction to Gibbs Free Energy 0.212228 Eh
Sum of electronic and zero-point Energies -390.717252 Eh
Sum of electronic and thermal Energies -390.706051 Eh
Sum of electronic and thermal Enthalpies -390.705107 Eh
Sum of electronic and thermal Free Energies -390.753386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9185 0.0627 0.2365 2.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8758 -51.6663 -54.4610 0.3209 -1.3744 0.1112

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