GENERAL INFO

Title: 000256439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClNO
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: -1089.33278873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2340 1.2081 0.0151 3.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3712 -105.6451 -103.8155 6.9977 -0.0738 -0.0120

JOB |

Energies

Energy Value Units
SCF Done: -1089.33276155 Eh
Zero-point correction 0.173470 Eh
Thermal correction to Energy 0.186087 Eh
Thermal correction to Enthalpy 0.187031 Eh
Thermal correction to Gibbs Free Energy 0.134569 Eh
Sum of electronic and zero-point Energies -1089.159292 Eh
Sum of electronic and thermal Energies -1089.146675 Eh
Sum of electronic and thermal Enthalpies -1089.145730 Eh
Sum of electronic and thermal Free Energies -1089.198193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3019 1.0069 0.0160 3.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4313 -105.1171 -103.8146 10.7022 -0.0823 -0.0230

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