GENERAL INFO

Title: 000135115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 Cl 1 N 1 O 7
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: -1812.61159824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8945 -1.3523 -1.1978 3.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8547 -186.2162 -173.9852 20.4623 -3.8332 0.7455

JOB |

Energies

Energy Value Units
SCF Done: -1812.61152340 Eh
Zero-point correction 0.348786 Eh
Thermal correction to Energy 0.375191 Eh
Thermal correction to Enthalpy 0.376135 Eh
Thermal correction to Gibbs Free Energy 0.288368 Eh
Sum of electronic and zero-point Energies -1812.262737 Eh
Sum of electronic and thermal Energies -1812.236332 Eh
Sum of electronic and thermal Enthalpies -1812.235388 Eh
Sum of electronic and thermal Free Energies -1812.323156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6754 -1.7193 1.2383 3.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0807 -188.0307 -172.5878 -19.4866 -7.2660 -1.4915

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