GENERAL INFO

Title: 000071621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1071.36295067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6330 -1.6305 0.1201 3.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9632 -87.7392 -88.2366 15.0286 -0.1943 -0.5072

JOB |

Energies

Energy Value Units
SCF Done: -1071.36291571 Eh
Zero-point correction 0.168977 Eh
Thermal correction to Energy 0.181618 Eh
Thermal correction to Enthalpy 0.182562 Eh
Thermal correction to Gibbs Free Energy 0.129199 Eh
Sum of electronic and zero-point Energies -1071.193939 Eh
Sum of electronic and thermal Energies -1071.181298 Eh
Sum of electronic and thermal Enthalpies -1071.180354 Eh
Sum of electronic and thermal Free Energies -1071.233717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3991 -2.0753 -0.0988 3.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6798 -82.9857 -88.2246 -15.7551 -0.3657 0.4884

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