GENERAL INFO

Title: 000008192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 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: -931.584018342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6446 1.1761 0.0250 2.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8709 -92.1450 -89.7422 7.9531 0.2098 -0.0576

JOB |

Energies

Energy Value Units
SCF Done: -931.584026248 Eh
Zero-point correction 0.344935 Eh
Thermal correction to Energy 0.362786 Eh
Thermal correction to Enthalpy 0.363730 Eh
Thermal correction to Gibbs Free Energy 0.296180 Eh
Sum of electronic and zero-point Energies -931.239091 Eh
Sum of electronic and thermal Energies -931.221240 Eh
Sum of electronic and thermal Enthalpies -931.220296 Eh
Sum of electronic and thermal Free Energies -931.287846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6559 1.1504 0.0001 2.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0307 -91.9112 -89.7408 -6.8709 -0.0027 -0.0018

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