GENERAL INFO

Title: 000252037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7ClO3
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: -1108.20892352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5223 -0.6774 -0.2164 2.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7815 -98.7000 -95.9065 -3.4121 2.8595 3.7393

JOB |

Energies

Energy Value Units
SCF Done: -1108.20887827 Eh
Zero-point correction 0.150410 Eh
Thermal correction to Energy 0.163320 Eh
Thermal correction to Enthalpy 0.164264 Eh
Thermal correction to Gibbs Free Energy 0.109894 Eh
Sum of electronic and zero-point Energies -1108.058469 Eh
Sum of electronic and thermal Energies -1108.045558 Eh
Sum of electronic and thermal Enthalpies -1108.044614 Eh
Sum of electronic and thermal Free Energies -1108.098984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5739 0.4921 0.0087 2.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5164 -100.8689 -93.0735 5.0943 -0.0486 -0.0317

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