GENERAL INFO

Title: 000221016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H29Cl
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: -1010.09187337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0257 1.4661 -2.1714 2.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5399 -104.4204 -109.2741 0.0212 -0.0374 2.0349

JOB |

Energies

Energy Value Units
SCF Done: -1010.09185687 Eh
Zero-point correction 0.398901 Eh
Thermal correction to Energy 0.419865 Eh
Thermal correction to Enthalpy 0.420809 Eh
Thermal correction to Gibbs Free Energy 0.346265 Eh
Sum of electronic and zero-point Energies -1009.692956 Eh
Sum of electronic and thermal Energies -1009.671992 Eh
Sum of electronic and thermal Enthalpies -1009.671047 Eh
Sum of electronic and thermal Free Energies -1009.745592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0128 1.5440 -2.1169 2.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5391 -104.3467 -108.6841 0.0195 -0.0263 1.8900

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