GENERAL INFO

Title: ts5dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C14H11O
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: -614.814558589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3809 1.9783 -0.7713 2.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1985 -11.5688 -87.1220 8.6626 -1.1685 -2.4379

JOB |

Energies

Energy Value Units
SCF Done: -614.814558589 Eh
Zero-point correction 0.205198 Eh
Thermal correction to Energy 0.217584 Eh
Thermal correction to Enthalpy 0.218528 Eh
Thermal correction to Gibbs Free Energy 0.163443 Eh
Sum of electronic and zero-point Energies -614.609361 Eh
Sum of electronic and thermal Energies -614.596975 Eh
Sum of electronic and thermal Enthalpies -614.596030 Eh
Sum of electronic and thermal Free Energies -614.651115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3809 1.9783 -0.7713 2.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1985 -11.5688 -87.1220 8.6626 -1.1685 -2.4379

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