GENERAL INFO

Title: 000296357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13Cl
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -848.308108797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4033 -0.0304 1.3048 2.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7089 -67.4769 -76.0052 0.0531 -1.8947 0.1536

JOB |

Energies

Energy Value Units
SCF Done: -848.308090329 Eh
Zero-point correction 0.200373 Eh
Thermal correction to Energy 0.211579 Eh
Thermal correction to Enthalpy 0.212523 Eh
Thermal correction to Gibbs Free Energy 0.162886 Eh
Sum of electronic and zero-point Energies -848.107717 Eh
Sum of electronic and thermal Energies -848.096512 Eh
Sum of electronic and thermal Enthalpies -848.095567 Eh
Sum of electronic and thermal Free Energies -848.145204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4673 0.0010 1.1795 2.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4721 -67.4744 -75.7955 0.0026 0.9802 -0.0021

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