GENERAL INFO

Title: 000138088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1
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: -848.296915608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2589 1.3713 0.0008 2.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4092 -70.4746 -77.0909 -5.4314 -0.0013 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -848.296925983 Eh
Zero-point correction 0.199416 Eh
Thermal correction to Energy 0.210767 Eh
Thermal correction to Enthalpy 0.211711 Eh
Thermal correction to Gibbs Free Energy 0.162460 Eh
Sum of electronic and zero-point Energies -848.097510 Eh
Sum of electronic and thermal Energies -848.086159 Eh
Sum of electronic and thermal Enthalpies -848.085215 Eh
Sum of electronic and thermal Free Energies -848.134466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4324 1.0323 0.0000 2.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7248 -68.6592 -77.0896 -3.9877 -0.0001 0.0000

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