GENERAL INFO

Title: 8_7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501112
Program: Gaussian 16 ES64L-G16RevC.01
Author: Lin, Audrey: Ahmed, Yusef: Tantillo, Dean
Formula: C15H25
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: -586.315895598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4281 -0.0647 1.9146 4.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0047 -78.2374 -79.2879 0.9979 -3.9802 0.0660

JOB |

Energies

Energy Value Units
SCF Done: -586.315895598 Eh
Zero-point correction 0.372342 Eh
Thermal correction to Energy 0.387606 Eh
Thermal correction to Enthalpy 0.388550 Eh
Thermal correction to Gibbs Free Energy 0.331407 Eh
Sum of electronic and zero-point Energies -585.943554 Eh
Sum of electronic and thermal Energies -585.928290 Eh
Sum of electronic and thermal Enthalpies -585.927346 Eh
Sum of electronic and thermal Free Energies -585.984488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4281 -0.0648 1.9146 4.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0047 -78.2374 -79.2879 0.9979 -3.9802 0.0660

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