GENERAL INFO

Title: 000254792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7ClO3
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: -1184.28953458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5163 4.9987 0.0012 6.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1181 -106.1967 -107.3446 -4.5850 -0.0088 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1184.28953115 Eh
Zero-point correction 0.163643 Eh
Thermal correction to Energy 0.176944 Eh
Thermal correction to Enthalpy 0.177888 Eh
Thermal correction to Gibbs Free Energy 0.122476 Eh
Sum of electronic and zero-point Energies -1184.125888 Eh
Sum of electronic and thermal Energies -1184.112588 Eh
Sum of electronic and thermal Enthalpies -1184.111643 Eh
Sum of electronic and thermal Free Energies -1184.167055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4687 -5.0412 0.0000 6.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5192 -106.4082 -107.3448 -2.5059 0.0001 -0.0003

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