GENERAL INFO

Title: 000246079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19ClO2
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: -1078.28825465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2365 -1.3772 0.1039 2.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7239 -93.6442 -103.7853 -5.6708 -0.1523 -0.9855

JOB |

Energies

Energy Value Units
SCF Done: -1078.28820654 Eh
Zero-point correction 0.287709 Eh
Thermal correction to Energy 0.303481 Eh
Thermal correction to Enthalpy 0.304425 Eh
Thermal correction to Gibbs Free Energy 0.243675 Eh
Sum of electronic and zero-point Energies -1078.000498 Eh
Sum of electronic and thermal Energies -1077.984725 Eh
Sum of electronic and thermal Enthalpies -1077.983781 Eh
Sum of electronic and thermal Free Energies -1078.044531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0231 -1.6695 0.1777 2.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4602 -95.6485 -103.1424 5.3756 1.2746 3.3532

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