GENERAL INFO

Title: 000260730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23ClO2
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: -1042.60059064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2209 0.1899 0.3302 2.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9182 -93.5732 -98.7658 0.9248 1.7100 3.2775

JOB |

Energies

Energy Value Units
SCF Done: -1042.60060251 Eh
Zero-point correction 0.324514 Eh
Thermal correction to Energy 0.343116 Eh
Thermal correction to Enthalpy 0.344061 Eh
Thermal correction to Gibbs Free Energy 0.273490 Eh
Sum of electronic and zero-point Energies -1042.276089 Eh
Sum of electronic and thermal Energies -1042.257486 Eh
Sum of electronic and thermal Enthalpies -1042.256542 Eh
Sum of electronic and thermal Free Energies -1042.327113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2323 -0.1698 -0.2570 2.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1654 -99.8794 -92.5668 2.7625 1.2791 2.1183

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