GENERAL INFO

Title: ts0dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C14H11
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: -539.605248230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2490 1.2311 -1.5384 2.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2358 -46.5857 -74.1003 -24.5008 -17.5409 3.0916

JOB |

Energies

Energy Value Units
SCF Done: -539.605248230 Eh
Zero-point correction 0.200674 Eh
Thermal correction to Energy 0.211906 Eh
Thermal correction to Enthalpy 0.212850 Eh
Thermal correction to Gibbs Free Energy 0.161457 Eh
Sum of electronic and zero-point Energies -539.404575 Eh
Sum of electronic and thermal Energies -539.393343 Eh
Sum of electronic and thermal Enthalpies -539.392398 Eh
Sum of electronic and thermal Free Energies -539.443792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2490 1.2311 -1.5384 2.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2358 -46.5857 -74.1003 -24.5008 -17.5409 3.0916

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