GENERAL INFO

Title: 000103016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -1186.69261171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5507 0.1473 0.7785 1.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6377 -96.9195 -101.7040 6.4893 -2.5440 1.3731

JOB |

Energies

Energy Value Units
SCF Done: -1186.69262508 Eh
Zero-point correction 0.207676 Eh
Thermal correction to Energy 0.223099 Eh
Thermal correction to Enthalpy 0.224044 Eh
Thermal correction to Gibbs Free Energy 0.161309 Eh
Sum of electronic and zero-point Energies -1186.484949 Eh
Sum of electronic and thermal Energies -1186.469526 Eh
Sum of electronic and thermal Enthalpies -1186.468582 Eh
Sum of electronic and thermal Free Energies -1186.531316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5669 -0.3267 0.6850 1.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6459 -95.4294 -101.3425 2.7608 -3.0089 1.9674

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