GENERAL INFO

Title: BioPostD1scanTS_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320218
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C15H25
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: -586.281124456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8410 -4.4181 -1.6020 6.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2778 -71.2669 -81.3205 5.9046 1.8613 4.5436

JOB |

Energies

Energy Value Units
SCF Done: -586.281124456 Eh
Zero-point correction 0.368373 Eh
Thermal correction to Energy 0.383939 Eh
Thermal correction to Enthalpy 0.384883 Eh
Thermal correction to Gibbs Free Energy 0.326692 Eh
Sum of electronic and zero-point Energies -585.912752 Eh
Sum of electronic and thermal Energies -585.897185 Eh
Sum of electronic and thermal Enthalpies -585.896241 Eh
Sum of electronic and thermal Free Energies -585.954433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8410 -4.4181 -1.6020 6.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2778 -71.2669 -81.3205 5.9046 1.8613 4.5436

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