GENERAL INFO

Title: 000091632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 1 Cl 11
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: -5440.80657738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.1622 0.9520 0.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6690 -197.1291 -190.8759 -0.0034 0.0157 0.8054

JOB |

Energies

Energy Value Units
SCF Done: -5440.80660677 Eh
Zero-point correction 0.083398 Eh
Thermal correction to Energy 0.104488 Eh
Thermal correction to Enthalpy 0.105432 Eh
Thermal correction to Gibbs Free Energy 0.033331 Eh
Sum of electronic and zero-point Energies -5440.723209 Eh
Sum of electronic and thermal Energies -5440.702119 Eh
Sum of electronic and thermal Enthalpies -5440.701175 Eh
Sum of electronic and thermal Free Energies -5440.773276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.1123 -0.9592 0.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6691 -197.1947 -190.7103 0.0057 0.0149 -0.4887

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