GENERAL INFO

Title: sm8dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C16H11
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: -615.750736669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6777 -8.6613 0.0659 8.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3243 -6.9786 -83.5622 5.4531 -0.4416 -0.7789

JOB |

Energies

Energy Value Units
SCF Done: -615.750736669 Eh
Zero-point correction 0.213903 Eh
Thermal correction to Energy 0.227184 Eh
Thermal correction to Enthalpy 0.228128 Eh
Thermal correction to Gibbs Free Energy 0.172043 Eh
Sum of electronic and zero-point Energies -615.536833 Eh
Sum of electronic and thermal Energies -615.523553 Eh
Sum of electronic and thermal Enthalpies -615.522608 Eh
Sum of electronic and thermal Free Energies -615.578694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6777 -8.6613 0.0659 8.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3243 -6.9786 -83.5622 5.4531 -0.4416 -0.7789

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