GENERAL INFO

Title: 000123469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -1033.27139880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2014 -2.8110 1.2003 3.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8150 -83.7399 -83.7147 -3.8244 -6.8372 -1.6779

JOB |

Energies

Energy Value Units
SCF Done: -1033.27140662 Eh
Zero-point correction 0.160956 Eh
Thermal correction to Energy 0.174359 Eh
Thermal correction to Enthalpy 0.175303 Eh
Thermal correction to Gibbs Free Energy 0.119608 Eh
Sum of electronic and zero-point Energies -1033.110451 Eh
Sum of electronic and thermal Energies -1033.097048 Eh
Sum of electronic and thermal Enthalpies -1033.096103 Eh
Sum of electronic and thermal Free Energies -1033.151799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3910 -2.6674 1.4544 3.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2120 -84.0949 -83.6156 -3.7199 -6.1776 -1.9412

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