GENERAL INFO

Title: 000252697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9ClO3
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: -1261.60881915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7800 4.8072 0.5512 5.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0120 -125.4740 -108.6049 9.7716 9.1402 2.5689

JOB |

Energies

Energy Value Units
SCF Done: -1261.60884012 Eh
Zero-point correction 0.197442 Eh
Thermal correction to Energy 0.212750 Eh
Thermal correction to Enthalpy 0.213695 Eh
Thermal correction to Gibbs Free Energy 0.154200 Eh
Sum of electronic and zero-point Energies -1261.411398 Eh
Sum of electronic and thermal Energies -1261.396090 Eh
Sum of electronic and thermal Enthalpies -1261.395145 Eh
Sum of electronic and thermal Free Energies -1261.454640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5908 -4.7934 1.2041 5.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3019 -120.3017 -112.8956 -10.7784 -4.5263 7.1166

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