GENERAL INFO

Title: 000250519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21ClO2
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: -1079.46060790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4644 -0.3927 2.3850 2.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4906 -103.1549 -101.4556 -2.4868 -9.7190 4.1457

JOB |

Energies

Energy Value Units
SCF Done: -1079.46055940 Eh
Zero-point correction 0.305901 Eh
Thermal correction to Energy 0.324971 Eh
Thermal correction to Enthalpy 0.325915 Eh
Thermal correction to Gibbs Free Energy 0.253096 Eh
Sum of electronic and zero-point Energies -1079.154659 Eh
Sum of electronic and thermal Energies -1079.135588 Eh
Sum of electronic and thermal Enthalpies -1079.134644 Eh
Sum of electronic and thermal Free Energies -1079.207464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3959 -1.1473 -2.1411 2.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1564 -98.0448 -105.4267 7.9196 6.3703 2.4895

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