GENERAL INFO

Title: 000155690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 O 3
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: -1111.79360578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5636 1.7169 0.6494 2.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6921 -83.6728 -95.0547 0.4509 -0.5256 0.1109

JOB |

Energies

Energy Value Units
SCF Done: -1111.79356343 Eh
Zero-point correction 0.217778 Eh
Thermal correction to Energy 0.233244 Eh
Thermal correction to Enthalpy 0.234188 Eh
Thermal correction to Gibbs Free Energy 0.173711 Eh
Sum of electronic and zero-point Energies -1111.575785 Eh
Sum of electronic and thermal Energies -1111.560320 Eh
Sum of electronic and thermal Enthalpies -1111.559375 Eh
Sum of electronic and thermal Free Energies -1111.619853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4696 1.9111 0.0522 2.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0001 -84.9631 -93.9359 -0.4473 -0.2922 -3.2978

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