GENERAL INFO

Title: 000135029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Cl 1 O 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: -1117.33573855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1258 4.2237 0.0465 4.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3451 -110.6880 -108.7066 1.4062 -3.1270 -0.6818

JOB |

Energies

Energy Value Units
SCF Done: -1117.33574352 Eh
Zero-point correction 0.299086 Eh
Thermal correction to Energy 0.316116 Eh
Thermal correction to Enthalpy 0.317060 Eh
Thermal correction to Gibbs Free Energy 0.254891 Eh
Sum of electronic and zero-point Energies -1117.036658 Eh
Sum of electronic and thermal Energies -1117.019628 Eh
Sum of electronic and thermal Enthalpies -1117.018683 Eh
Sum of electronic and thermal Free Energies -1117.080853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3433 4.1546 0.2144 4.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2705 -110.1849 -108.5400 -3.5388 -2.9768 0.2370

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