GENERAL INFO

Title: 000077594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58661
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: -848.296251996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8471 0.0188 0.0007 2.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7725 -67.7228 -77.1309 0.0493 0.0006 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -848.296252793 Eh
Zero-point correction 0.199256 Eh
Thermal correction to Energy 0.210668 Eh
Thermal correction to Enthalpy 0.211612 Eh
Thermal correction to Gibbs Free Energy 0.162034 Eh
Sum of electronic and zero-point Energies -848.096997 Eh
Sum of electronic and thermal Energies -848.085585 Eh
Sum of electronic and thermal Enthalpies -848.084641 Eh
Sum of electronic and thermal Free Energies -848.134219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8472 0.0106 0.0000 2.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1076 -67.7226 -77.1309 0.0048 0.0000 0.0000

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