GENERAL INFO

Title: prod2dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338194
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: -999.212466270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6210 -1.0434 -0.5175 1.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4231 -32.4061 -83.1229 1.1301 -0.7284 0.9247

JOB |

Energies

Energy Value Units
SCF Done: -999.212466270 Eh
Zero-point correction 0.195355 Eh
Thermal correction to Energy 0.207678 Eh
Thermal correction to Enthalpy 0.208622 Eh
Thermal correction to Gibbs Free Energy 0.154061 Eh
Sum of electronic and zero-point Energies -999.017111 Eh
Sum of electronic and thermal Energies -999.004789 Eh
Sum of electronic and thermal Enthalpies -999.003845 Eh
Sum of electronic and thermal Free Energies -999.058406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6210 -1.0434 -0.5175 1.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4231 -32.4061 -83.1229 1.1301 -0.7284 0.9247

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