GENERAL INFO

Title: ts8dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C16H11
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -615.720449210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2165 3.8459 -1.3723 4.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4993 -30.3501 -90.0441 -30.8757 -12.3646 3.5459

JOB |

Energies

Energy Value Units
SCF Done: -615.720449210 Eh
Zero-point correction 0.209484 Eh
Thermal correction to Energy 0.222873 Eh
Thermal correction to Enthalpy 0.223817 Eh
Thermal correction to Gibbs Free Energy 0.167027 Eh
Sum of electronic and zero-point Energies -615.510965 Eh
Sum of electronic and thermal Energies -615.497577 Eh
Sum of electronic and thermal Enthalpies -615.496632 Eh
Sum of electronic and thermal Free Energies -615.553423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2165 3.8459 -1.3723 4.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4993 -30.3501 -90.0441 -30.8757 -12.3646 3.5459

Report data Creative Commons License
This HTML file Creative Commons License