GENERAL INFO

Title: ts7dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C16H13
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: -616.985096147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1213 3.0418 -1.1105 3.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0260 -6.2264 -95.8897 0.7419 0.4544 -0.7216

JOB |

Energies

Energy Value Units
SCF Done: -616.985096147 Eh
Zero-point correction 0.233828 Eh
Thermal correction to Energy 0.247568 Eh
Thermal correction to Enthalpy 0.248512 Eh
Thermal correction to Gibbs Free Energy 0.190725 Eh
Sum of electronic and zero-point Energies -616.751268 Eh
Sum of electronic and thermal Energies -616.737528 Eh
Sum of electronic and thermal Enthalpies -616.736584 Eh
Sum of electronic and thermal Free Energies -616.794371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1213 3.0418 -1.1105 3.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0260 -6.2264 -95.8897 0.7419 0.4544 -0.7216

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