GENERAL INFO

Title: 000123251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -849.517256730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7840 0.7598 0.0088 2.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1711 -72.1319 -72.3838 -0.7802 -0.0089 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -849.517348333 Eh
Zero-point correction 0.229663 Eh
Thermal correction to Energy 0.238179 Eh
Thermal correction to Enthalpy 0.239123 Eh
Thermal correction to Gibbs Free Energy 0.196533 Eh
Sum of electronic and zero-point Energies -849.287685 Eh
Sum of electronic and thermal Energies -849.279169 Eh
Sum of electronic and thermal Enthalpies -849.278225 Eh
Sum of electronic and thermal Free Energies -849.320816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8087 -0.6642 0.0020 2.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6188 -72.0809 -72.3833 -0.1924 0.0011 -0.0002

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