GENERAL INFO

Title: 000081598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52862
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: -1033.28316520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5422 -3.8111 1.9475 4.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5721 -77.6878 -81.6894 -6.9436 3.3231 2.9291

JOB |

Energies

Energy Value Units
SCF Done: -1033.28317112 Eh
Zero-point correction 0.162520 Eh
Thermal correction to Energy 0.174912 Eh
Thermal correction to Enthalpy 0.175856 Eh
Thermal correction to Gibbs Free Energy 0.121472 Eh
Sum of electronic and zero-point Energies -1033.120652 Eh
Sum of electronic and thermal Energies -1033.108259 Eh
Sum of electronic and thermal Enthalpies -1033.107315 Eh
Sum of electronic and thermal Free Energies -1033.161699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8550 -4.4560 0.3311 4.5494

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1803 -80.7830 -78.9926 -6.9088 -0.1853 3.8474

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