GENERAL INFO

Title: ts1dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C15H13
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: -578.918850335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0084 1.5359 -1.1478 1.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4544 -8.9825 -88.7708 0.1626 0.1334 0.0801

JOB |

Energies

Energy Value Units
SCF Done: -578.918850335 Eh
Zero-point correction 0.228269 Eh
Thermal correction to Energy 0.241376 Eh
Thermal correction to Enthalpy 0.242321 Eh
Thermal correction to Gibbs Free Energy 0.185887 Eh
Sum of electronic and zero-point Energies -578.690581 Eh
Sum of electronic and thermal Energies -578.677474 Eh
Sum of electronic and thermal Enthalpies -578.676530 Eh
Sum of electronic and thermal Free Energies -578.732964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0084 1.5359 -1.1478 1.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4544 -8.9825 -88.7708 0.1626 0.1334 0.0801

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