GENERAL INFO

Title: 000142863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -1044.56065827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0420 -2.6191 -1.6932 3.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5313 -114.0591 -109.2156 0.2392 0.1342 -8.4324

JOB |

Energies

Energy Value Units
SCF Done: -1044.56072668 Eh
Zero-point correction 0.337917 Eh
Thermal correction to Energy 0.356457 Eh
Thermal correction to Enthalpy 0.357401 Eh
Thermal correction to Gibbs Free Energy 0.291546 Eh
Sum of electronic and zero-point Energies -1044.222810 Eh
Sum of electronic and thermal Energies -1044.204270 Eh
Sum of electronic and thermal Enthalpies -1044.203326 Eh
Sum of electronic and thermal Free Energies -1044.269181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0073 -2.7336 1.5027 3.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5248 -113.9478 -107.8520 0.0404 -0.0160 7.4767

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