GENERAL INFO

Title: sm6dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C15H13O
Calculation type: Geometry optimization Minimum
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: -654.134049198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7295 -8.4021 0.0520 8.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9386 -10.9487 -83.9623 -1.2296 -0.4087 -0.6071

JOB |

Energies

Energy Value Units
SCF Done: -654.134049198 Eh
Zero-point correction 0.237783 Eh
Thermal correction to Energy 0.251521 Eh
Thermal correction to Enthalpy 0.252465 Eh
Thermal correction to Gibbs Free Energy 0.195508 Eh
Sum of electronic and zero-point Energies -653.896267 Eh
Sum of electronic and thermal Energies -653.882528 Eh
Sum of electronic and thermal Enthalpies -653.881584 Eh
Sum of electronic and thermal Free Energies -653.938541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7295 -8.4021 0.0520 8.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9386 -10.9487 -83.9623 -1.2296 -0.4087 -0.6071

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