GENERAL INFO

Title: 000177302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 1 O 1
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: -880.581738412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0018 2.7181 0.0005 4.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3739 -65.9881 -72.2419 -5.2163 -0.0008 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -880.581741788 Eh
Zero-point correction 0.110240 Eh
Thermal correction to Energy 0.118681 Eh
Thermal correction to Enthalpy 0.119625 Eh
Thermal correction to Gibbs Free Energy 0.076236 Eh
Sum of electronic and zero-point Energies -880.471502 Eh
Sum of electronic and thermal Energies -880.463061 Eh
Sum of electronic and thermal Enthalpies -880.462117 Eh
Sum of electronic and thermal Free Energies -880.505506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8341 -2.9498 0.0005 4.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5169 -66.8209 -72.2420 -4.2126 0.0007 0.0005

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