GENERAL INFO

Title: 000179730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 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: -1201.57021300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4231 -0.5485 -1.9489 2.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5355 -124.1229 -137.2543 -1.6802 -13.8084 -0.0750

JOB |

Energies

Energy Value Units
SCF Done: -1201.57023124 Eh
Zero-point correction 0.450589 Eh
Thermal correction to Energy 0.474475 Eh
Thermal correction to Enthalpy 0.475419 Eh
Thermal correction to Gibbs Free Energy 0.393446 Eh
Sum of electronic and zero-point Energies -1201.119642 Eh
Sum of electronic and thermal Energies -1201.095756 Eh
Sum of electronic and thermal Enthalpies -1201.094812 Eh
Sum of electronic and thermal Free Energies -1201.176785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4405 -0.6489 -1.9049 2.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6161 -124.3100 -136.4800 -2.3482 -12.6990 -0.8442

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