GENERAL INFO

Title: 000091707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Cl 1 N 1 O 5
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: -1584.92143652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1114 2.4673 2.2783 4.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6107 -136.5998 -156.3421 -10.8949 -11.7717 1.9733

JOB |

Energies

Energy Value Units
SCF Done: -1584.92143213 Eh
Zero-point correction 0.303671 Eh
Thermal correction to Energy 0.326161 Eh
Thermal correction to Enthalpy 0.327105 Eh
Thermal correction to Gibbs Free Energy 0.249004 Eh
Sum of electronic and zero-point Energies -1584.617762 Eh
Sum of electronic and thermal Energies -1584.595271 Eh
Sum of electronic and thermal Enthalpies -1584.594327 Eh
Sum of electronic and thermal Free Energies -1584.672428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7313 3.1575 -1.8787 4.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6086 -134.6598 -156.9530 9.0738 -10.4968 -0.2446

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