GENERAL INFO

Title: 000034643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -1070.13979803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1406 1.0486 -0.1660 1.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0846 -91.6407 -89.4655 -3.3383 0.5052 0.5354

JOB |

Energies

Energy Value Units
SCF Done: -1070.13981826 Eh
Zero-point correction 0.144626 Eh
Thermal correction to Energy 0.157491 Eh
Thermal correction to Enthalpy 0.158435 Eh
Thermal correction to Gibbs Free Energy 0.102732 Eh
Sum of electronic and zero-point Energies -1069.995192 Eh
Sum of electronic and thermal Energies -1069.982327 Eh
Sum of electronic and thermal Enthalpies -1069.981383 Eh
Sum of electronic and thermal Free Energies -1070.037086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1035 -1.0659 -0.0080 1.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2643 -91.6682 -89.3514 4.1755 0.0985 0.1743

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