GENERAL INFO

Title: 000209110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Cl 1 O 4
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: -1374.80320264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6862 -0.1728 0.4610 6.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0221 -135.8068 -125.9720 -2.6535 -9.1504 6.9779

JOB |

Energies

Energy Value Units
SCF Done: -1374.80318362 Eh
Zero-point correction 0.207315 Eh
Thermal correction to Energy 0.224206 Eh
Thermal correction to Enthalpy 0.225150 Eh
Thermal correction to Gibbs Free Energy 0.159816 Eh
Sum of electronic and zero-point Energies -1374.595869 Eh
Sum of electronic and thermal Energies -1374.578978 Eh
Sum of electronic and thermal Enthalpies -1374.578034 Eh
Sum of electronic and thermal Free Energies -1374.643367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6536 0.1651 -0.8107 6.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5148 -136.4709 -124.4379 1.7676 9.3689 6.5975

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