GENERAL INFO

Title: 000286064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13ClO5
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: -1528.44224053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1533 2.0576 -7.2120 7.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3505 -155.4939 -149.1174 3.5423 -13.7759 -2.7914

JOB |

Energies

Energy Value Units
SCF Done: -1528.44220458 Eh
Zero-point correction 0.267675 Eh
Thermal correction to Energy 0.288008 Eh
Thermal correction to Enthalpy 0.288952 Eh
Thermal correction to Gibbs Free Energy 0.215916 Eh
Sum of electronic and zero-point Energies -1528.174530 Eh
Sum of electronic and thermal Energies -1528.154196 Eh
Sum of electronic and thermal Enthalpies -1528.153252 Eh
Sum of electronic and thermal Free Energies -1528.226289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1827 1.6734 7.3097 7.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2606 -156.1744 -148.3199 -4.9090 -14.1710 1.4787

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