GENERAL INFO

Title: 000017043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 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: -1010.08569829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8635 -2.1071 0.9621 2.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0739 -107.0176 -103.5948 17.7770 -7.4595 -0.5343

JOB |

Energies

Energy Value Units
SCF Done: -1010.08570032 Eh
Zero-point correction 0.400267 Eh
Thermal correction to Energy 0.420884 Eh
Thermal correction to Enthalpy 0.421828 Eh
Thermal correction to Gibbs Free Energy 0.346251 Eh
Sum of electronic and zero-point Energies -1009.685434 Eh
Sum of electronic and thermal Energies -1009.664817 Eh
Sum of electronic and thermal Enthalpies -1009.663872 Eh
Sum of electronic and thermal Free Energies -1009.739449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9167 -2.1503 0.8045 2.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0291 -105.7190 -103.5820 16.7919 -5.6355 -1.1343

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