GENERAL INFO

Title: BioD1ts_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320228
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: -586.274683396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7929 0.2075 0.3563 0.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6255 -74.0340 -83.8400 -4.9513 0.7443 1.2471

JOB |

Energies

Energy Value Units
SCF Done: -586.274683396 Eh
Zero-point correction 0.365758 Eh
Thermal correction to Energy 0.380960 Eh
Thermal correction to Enthalpy 0.381904 Eh
Thermal correction to Gibbs Free Energy 0.325149 Eh
Sum of electronic and zero-point Energies -585.908925 Eh
Sum of electronic and thermal Energies -585.893724 Eh
Sum of electronic and thermal Enthalpies -585.892780 Eh
Sum of electronic and thermal Free Energies -585.949534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7929 0.2075 0.3563 0.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6255 -74.0340 -83.8400 -4.9513 0.7443 1.2471

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