GENERAL INFO

Title: 000077604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58662
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: -1071.35950657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5116 -0.9763 0.0548 1.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3713 -93.6939 -88.4415 -3.6155 0.1353 -0.1626

JOB |

Energies

Energy Value Units
SCF Done: -1071.35950130 Eh
Zero-point correction 0.167153 Eh
Thermal correction to Energy 0.179743 Eh
Thermal correction to Enthalpy 0.180688 Eh
Thermal correction to Gibbs Free Energy 0.126041 Eh
Sum of electronic and zero-point Energies -1071.192348 Eh
Sum of electronic and thermal Energies -1071.179758 Eh
Sum of electronic and thermal Enthalpies -1071.178814 Eh
Sum of electronic and thermal Free Energies -1071.233461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4739 -0.9955 0.0516 1.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3768 -93.5520 -88.4425 -4.2312 0.1334 -0.1846

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