GENERAL INFO

Title: 000151928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 Cl 1 O 2
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: -1040.24349677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3217 3.3173 -0.8974 4.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7838 -100.1989 -94.8140 -7.1287 -0.7185 -0.6644

JOB |

Energies

Energy Value Units
SCF Done: -1040.24366720 Eh
Zero-point correction 0.281248 Eh
Thermal correction to Energy 0.297052 Eh
Thermal correction to Enthalpy 0.297996 Eh
Thermal correction to Gibbs Free Energy 0.237402 Eh
Sum of electronic and zero-point Energies -1039.962419 Eh
Sum of electronic and thermal Energies -1039.946615 Eh
Sum of electronic and thermal Enthalpies -1039.945671 Eh
Sum of electronic and thermal Free Energies -1040.006265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1392 0.0033 0.2587 4.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6202 -89.8999 -95.2666 -0.3913 -2.9471 -0.4717

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