GENERAL INFO

Title: 000227360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21Cl
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: -853.079193175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5067 -2.1746 -1.1207 2.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1771 -84.3166 -78.6345 8.5632 2.9664 -1.7109

JOB |

Energies

Energy Value Units
SCF Done: -853.079188502 Eh
Zero-point correction 0.288584 Eh
Thermal correction to Energy 0.303429 Eh
Thermal correction to Enthalpy 0.304373 Eh
Thermal correction to Gibbs Free Energy 0.245034 Eh
Sum of electronic and zero-point Energies -852.790605 Eh
Sum of electronic and thermal Energies -852.775760 Eh
Sum of electronic and thermal Enthalpies -852.774815 Eh
Sum of electronic and thermal Free Energies -852.834154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8398 1.9826 0.9685 2.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6170 -81.2562 -78.2658 -7.2785 -2.0930 -0.5856

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