GENERAL INFO

Title: 000004580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 Cl 1 N 1 O 6
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: -1737.46147139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6199 3.5678 -4.2800 5.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4575 -163.6279 -172.4450 24.1757 -5.4875 7.8417

JOB |

Energies

Energy Value Units
SCF Done: -1737.46139343 Eh
Zero-point correction 0.343488 Eh
Thermal correction to Energy 0.369487 Eh
Thermal correction to Enthalpy 0.370431 Eh
Thermal correction to Gibbs Free Energy 0.281758 Eh
Sum of electronic and zero-point Energies -1737.117905 Eh
Sum of electronic and thermal Energies -1737.091906 Eh
Sum of electronic and thermal Enthalpies -1737.090962 Eh
Sum of electronic and thermal Free Energies -1737.179636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1735 3.6668 -4.2375 5.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8860 -172.4164 -172.7805 20.5985 -4.8731 8.5409

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