GENERAL INFO

Title: 9_E1-F1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501113
Program: Gaussian 16 ES64L-G16RevC.01
Author: Lin, Audrey: Ahmed, Yusef: Tantillo, Dean
Formula: C15H25
Calculation type: Geometry optimization TS
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: -586.290884277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8657 0.9079 0.3750 4.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7278 -77.6086 -83.6989 1.2241 0.9100 -0.5320

JOB |

Energies

Energy Value Units
SCF Done: -586.290884277 Eh
Zero-point correction 0.372436 Eh
Thermal correction to Energy 0.386748 Eh
Thermal correction to Enthalpy 0.387693 Eh
Thermal correction to Gibbs Free Energy 0.333732 Eh
Sum of electronic and zero-point Energies -585.918448 Eh
Sum of electronic and thermal Energies -585.904136 Eh
Sum of electronic and thermal Enthalpies -585.903192 Eh
Sum of electronic and thermal Free Energies -585.957152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8657 0.9079 0.3750 4.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7278 -77.6086 -83.6989 1.2241 0.9100 -0.5320

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