GENERAL INFO

Title: 5_D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501103
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: -390.953500506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2893 -0.6778 -0.1367 2.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8545 -50.6345 -57.1123 -0.5528 -0.2722 0.7798

JOB |

Energies

Energy Value Units
SCF Done: -390.953500506 Eh
Zero-point correction 0.246335 Eh
Thermal correction to Energy 0.257855 Eh
Thermal correction to Enthalpy 0.258799 Eh
Thermal correction to Gibbs Free Energy 0.209186 Eh
Sum of electronic and zero-point Energies -390.707165 Eh
Sum of electronic and thermal Energies -390.695646 Eh
Sum of electronic and thermal Enthalpies -390.694702 Eh
Sum of electronic and thermal Free Energies -390.744315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2893 -0.6778 -0.1367 2.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8545 -50.6345 -57.1123 -0.5528 -0.2722 0.7798

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