GENERAL INFO

Title: 000013844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -853.085875901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4342 -2.4958 -0.7806 2.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6085 -82.5616 -78.1501 9.1488 2.7838 -1.2539

JOB |

Energies

Energy Value Units
SCF Done: -853.085876398 Eh
Zero-point correction 0.288542 Eh
Thermal correction to Energy 0.303611 Eh
Thermal correction to Enthalpy 0.304555 Eh
Thermal correction to Gibbs Free Energy 0.244038 Eh
Sum of electronic and zero-point Energies -852.797335 Eh
Sum of electronic and thermal Energies -852.782265 Eh
Sum of electronic and thermal Enthalpies -852.781321 Eh
Sum of electronic and thermal Free Energies -852.841839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5604 2.4913 0.7114 2.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2520 -80.9691 -78.0310 -8.5537 -2.3814 -0.8036

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