GENERAL INFO

Title: 000291750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21ClO
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: -1118.47564167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7606 -0.2915 0.9492 3.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9095 -119.0141 -103.1696 -4.2427 -1.1811 -1.2358

JOB |

Energies

Energy Value Units
SCF Done: -1118.47568665 Eh
Zero-point correction 0.319844 Eh
Thermal correction to Energy 0.339179 Eh
Thermal correction to Enthalpy 0.340123 Eh
Thermal correction to Gibbs Free Energy 0.268077 Eh
Sum of electronic and zero-point Energies -1118.155843 Eh
Sum of electronic and thermal Energies -1118.136508 Eh
Sum of electronic and thermal Enthalpies -1118.135564 Eh
Sum of electronic and thermal Free Energies -1118.207610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7999 -0.0044 0.8306 3.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2174 -119.5708 -102.9520 -4.8059 -0.1397 -0.3137

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