GENERAL INFO

Title: BiocplusTSscanEXTRATS_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320231
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C15H19O3
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
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: -808.263284556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7337 -1.6300 3.0136 4.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5800 -92.4931 -87.3219 18.4282 -6.2923 3.2712

JOB |

Energies

Energy Value Units
SCF Done: -808.263284556 Eh
Zero-point correction 0.312417 Eh
Thermal correction to Energy 0.329669 Eh
Thermal correction to Enthalpy 0.330613 Eh
Thermal correction to Gibbs Free Energy 0.269334 Eh
Sum of electronic and zero-point Energies -807.950868 Eh
Sum of electronic and thermal Energies -807.933616 Eh
Sum of electronic and thermal Enthalpies -807.932671 Eh
Sum of electronic and thermal Free Energies -807.993950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7337 -1.6300 3.0136 4.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5800 -92.4931 -87.3219 18.4282 -6.2923 3.2712

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