GENERAL INFO

Title: 000287958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15ClO2
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: -961.689569724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4801 -1.2083 -1.1269 2.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8084 -78.8099 -82.1538 5.7248 1.6418 -2.8542

JOB |

Energies

Energy Value Units
SCF Done: -961.689504095 Eh
Zero-point correction 0.225920 Eh
Thermal correction to Energy 0.239021 Eh
Thermal correction to Enthalpy 0.239965 Eh
Thermal correction to Gibbs Free Energy 0.184416 Eh
Sum of electronic and zero-point Energies -961.463584 Eh
Sum of electronic and thermal Energies -961.450483 Eh
Sum of electronic and thermal Enthalpies -961.449539 Eh
Sum of electronic and thermal Free Energies -961.505088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9584 -0.9833 0.3463 2.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9377 -77.2876 -78.8297 -4.1546 -0.5134 2.9990

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