GENERAL INFO

Title: 000284880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClO2
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: -998.562262801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9698 -2.1701 1.0662 3.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2517 -79.8464 -89.3650 -8.4485 4.1967 6.3467

JOB |

Energies

Energy Value Units
SCF Done: -998.562253237 Eh
Zero-point correction 0.208619 Eh
Thermal correction to Energy 0.222282 Eh
Thermal correction to Enthalpy 0.223226 Eh
Thermal correction to Gibbs Free Energy 0.167415 Eh
Sum of electronic and zero-point Energies -998.353634 Eh
Sum of electronic and thermal Energies -998.339971 Eh
Sum of electronic and thermal Enthalpies -998.339027 Eh
Sum of electronic and thermal Free Energies -998.394838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9208 -2.3524 0.7111 3.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4485 -81.1080 -87.0543 -7.8848 2.5862 7.0097

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