GENERAL INFO

Title: 000239886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO3
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: -1111.75272255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7377 0.2412 -0.0191 3.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3007 -89.2652 -97.6113 -6.6887 -2.1682 -5.0344

JOB |

Energies

Energy Value Units
SCF Done: -1111.75262444 Eh
Zero-point correction 0.219820 Eh
Thermal correction to Energy 0.234161 Eh
Thermal correction to Enthalpy 0.235105 Eh
Thermal correction to Gibbs Free Energy 0.176590 Eh
Sum of electronic and zero-point Energies -1111.532804 Eh
Sum of electronic and thermal Energies -1111.518464 Eh
Sum of electronic and thermal Enthalpies -1111.517519 Eh
Sum of electronic and thermal Free Energies -1111.576034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7280 0.0855 -0.3457 3.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2910 -87.6707 -98.0751 -6.0996 -3.5305 -3.2291

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