GENERAL INFO

Title: 000078838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -1035.21199035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5041 3.1049 1.0883 3.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7104 -94.5931 -95.6831 4.5620 -2.7850 -1.3012

JOB |

Energies

Energy Value Units
SCF Done: -1035.21192661 Eh
Zero-point correction 0.177710 Eh
Thermal correction to Energy 0.190082 Eh
Thermal correction to Enthalpy 0.191027 Eh
Thermal correction to Gibbs Free Energy 0.137491 Eh
Sum of electronic and zero-point Energies -1035.034217 Eh
Sum of electronic and thermal Energies -1035.021844 Eh
Sum of electronic and thermal Enthalpies -1035.020900 Eh
Sum of electronic and thermal Free Energies -1035.074436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5515 -1.5416 2.8982 3.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2704 -96.5772 -94.4964 1.2858 4.0798 1.2336

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