GENERAL INFO

Title: 000229150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO3
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: -1072.52233628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5514 0.2835 -1.4345 1.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4034 -88.5019 -95.9287 -4.5639 4.8326 -3.6008

JOB |

Energies

Energy Value Units
SCF Done: -1072.52232462 Eh
Zero-point correction 0.191075 Eh
Thermal correction to Energy 0.204909 Eh
Thermal correction to Enthalpy 0.205854 Eh
Thermal correction to Gibbs Free Energy 0.146523 Eh
Sum of electronic and zero-point Energies -1072.331249 Eh
Sum of electronic and thermal Energies -1072.317415 Eh
Sum of electronic and thermal Enthalpies -1072.316471 Eh
Sum of electronic and thermal Free Energies -1072.375802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4597 -0.6097 -1.3636 1.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5535 -85.2924 -96.9157 -6.8911 -3.2706 3.1019

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