GENERAL INFO

Title: sm10dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C15H13
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: -578.946790639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9847 -6.8202 -0.2330 6.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3039 -9.6229 -78.1545 2.8310 -0.9701 -1.4804

JOB |

Energies

Energy Value Units
SCF Done: -578.946790640 Eh
Zero-point correction 0.232773 Eh
Thermal correction to Energy 0.245650 Eh
Thermal correction to Enthalpy 0.246594 Eh
Thermal correction to Gibbs Free Energy 0.191715 Eh
Sum of electronic and zero-point Energies -578.714017 Eh
Sum of electronic and thermal Energies -578.701141 Eh
Sum of electronic and thermal Enthalpies -578.700197 Eh
Sum of electronic and thermal Free Energies -578.755076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9847 -6.8202 -0.2330 6.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3039 -9.6229 -78.1545 2.8310 -0.9701 -1.4804

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