GENERAL INFO

Title: 10_E2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501117
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: -586.304560875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9140 -1.9836 -0.0363 5.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2744 -76.4391 -83.9352 -2.8584 -1.8142 -1.4456

JOB |

Energies

Energy Value Units
SCF Done: -586.304560875 Eh
Zero-point correction 0.373114 Eh
Thermal correction to Energy 0.387913 Eh
Thermal correction to Enthalpy 0.388857 Eh
Thermal correction to Gibbs Free Energy 0.333345 Eh
Sum of electronic and zero-point Energies -585.931447 Eh
Sum of electronic and thermal Energies -585.916648 Eh
Sum of electronic and thermal Enthalpies -585.915704 Eh
Sum of electronic and thermal Free Energies -585.971216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9140 -1.9836 -0.0363 5.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2744 -76.4391 -83.9352 -2.8584 -1.8142 -1.4456

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