GENERAL INFO

Title: 000220974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17Cl
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: -774.588459393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4388 2.2711 -1.2645 2.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3464 -67.6367 -65.3939 -5.4657 2.8278 1.4306

JOB |

Energies

Energy Value Units
SCF Done: -774.588449922 Eh
Zero-point correction 0.231683 Eh
Thermal correction to Energy 0.244080 Eh
Thermal correction to Enthalpy 0.245025 Eh
Thermal correction to Gibbs Free Energy 0.192693 Eh
Sum of electronic and zero-point Energies -774.356767 Eh
Sum of electronic and thermal Energies -774.344370 Eh
Sum of electronic and thermal Enthalpies -774.343425 Eh
Sum of electronic and thermal Free Energies -774.395756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5887 -2.5590 0.2339 2.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8113 -66.8344 -64.6812 5.5808 -0.2957 -0.0652

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