GENERAL INFO

Title: 000289469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7ClO3
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: -1070.15717967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9612 -4.0514 1.0703 4.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8605 -91.6252 -84.2185 5.8919 -4.0258 -9.1953

JOB |

Energies

Energy Value Units
SCF Done: -1070.15716213 Eh
Zero-point correction 0.145859 Eh
Thermal correction to Energy 0.156921 Eh
Thermal correction to Enthalpy 0.157866 Eh
Thermal correction to Gibbs Free Energy 0.106927 Eh
Sum of electronic and zero-point Energies -1070.011303 Eh
Sum of electronic and thermal Energies -1070.000241 Eh
Sum of electronic and thermal Enthalpies -1069.999296 Eh
Sum of electronic and thermal Free Energies -1070.050235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9840 -0.2988 4.1692 4.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2768 -91.1657 -84.3829 -2.3027 -8.7571 9.2178

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