GENERAL INFO

Title: sm2dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C14H10Cl
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: -999.210868256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4369 -10.9711 0.0075 11.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7208 -22.0353 -83.6874 11.4775 -0.4400 -1.6321

JOB |

Energies

Energy Value Units
SCF Done: -999.210868256 Eh
Zero-point correction 0.195133 Eh
Thermal correction to Energy 0.207512 Eh
Thermal correction to Enthalpy 0.208456 Eh
Thermal correction to Gibbs Free Energy 0.153912 Eh
Sum of electronic and zero-point Energies -999.015735 Eh
Sum of electronic and thermal Energies -999.003356 Eh
Sum of electronic and thermal Enthalpies -999.002412 Eh
Sum of electronic and thermal Free Energies -999.056957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4369 -10.9711 0.0075 11.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7208 -22.0353 -83.6874 11.4775 -0.4400 -1.6321

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