GENERAL INFO

Title: 12_2a'
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501124
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: -390.941295635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3266 0.3163 -1.2117 3.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9958 -49.6521 -52.2201 -2.2963 0.6664 0.2143

JOB |

Energies

Energy Value Units
SCF Done: -390.941295635 Eh
Zero-point correction 0.247850 Eh
Thermal correction to Energy 0.259194 Eh
Thermal correction to Enthalpy 0.260139 Eh
Thermal correction to Gibbs Free Energy 0.211812 Eh
Sum of electronic and zero-point Energies -390.693446 Eh
Sum of electronic and thermal Energies -390.682101 Eh
Sum of electronic and thermal Enthalpies -390.681157 Eh
Sum of electronic and thermal Free Energies -390.729484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3266 0.3163 -1.2117 3.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9958 -49.6521 -52.2201 -2.2963 0.6664 0.2143

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