GENERAL INFO

Title: 000123439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 O 2
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: -1072.31662230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3821 0.5883 1.4119 2.8309

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2719 -104.0533 -94.7854 -8.9683 -7.5813 0.3248

JOB |

Energies

Energy Value Units
SCF Done: -1072.31660143 Eh
Zero-point correction 0.175966 Eh
Thermal correction to Energy 0.189095 Eh
Thermal correction to Enthalpy 0.190040 Eh
Thermal correction to Gibbs Free Energy 0.135173 Eh
Sum of electronic and zero-point Energies -1072.140636 Eh
Sum of electronic and thermal Energies -1072.127506 Eh
Sum of electronic and thermal Enthalpies -1072.126562 Eh
Sum of electronic and thermal Free Energies -1072.181428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4714 0.4368 -1.3100 2.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9760 -103.1356 -93.8409 9.5710 -7.6731 -1.0024

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