GENERAL INFO

Title: 000230978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5ClO2
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: -955.753917024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0671 -0.5781 0.0001 4.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6788 -67.8293 -77.4513 11.9752 -0.0012 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -955.753932109 Eh
Zero-point correction 0.114501 Eh
Thermal correction to Energy 0.123739 Eh
Thermal correction to Enthalpy 0.124683 Eh
Thermal correction to Gibbs Free Energy 0.079423 Eh
Sum of electronic and zero-point Energies -955.639431 Eh
Sum of electronic and thermal Energies -955.630193 Eh
Sum of electronic and thermal Enthalpies -955.629249 Eh
Sum of electronic and thermal Free Energies -955.674509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0932 0.3524 -0.0001 4.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3297 -63.3532 -77.4509 -7.4756 -0.0015 0.0015

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