GENERAL INFO

Title: 000041560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -810.179789739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5899 1.9355 -1.1246 2.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6369 -68.7636 -68.1588 -5.9361 1.8360 1.4727

JOB |

Energies

Energy Value Units
SCF Done: -810.179890408 Eh
Zero-point correction 0.195560 Eh
Thermal correction to Energy 0.206138 Eh
Thermal correction to Enthalpy 0.207083 Eh
Thermal correction to Gibbs Free Energy 0.157252 Eh
Sum of electronic and zero-point Energies -809.984330 Eh
Sum of electronic and thermal Energies -809.973752 Eh
Sum of electronic and thermal Enthalpies -809.972808 Eh
Sum of electronic and thermal Free Energies -810.022639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9451 -1.9372 0.0427 2.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2674 -66.9800 -67.2687 5.3725 0.9971 0.1108

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