GENERAL INFO

Title: 000064760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 Cl 1 N 1 O 9
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: -2003.27785215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2851 0.4433 1.6658 6.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4212 -183.3040 -192.2894 -27.6931 4.4888 0.2924

JOB |

Energies

Energy Value Units
SCF Done: -2003.27779433 Eh
Zero-point correction 0.403273 Eh
Thermal correction to Energy 0.434397 Eh
Thermal correction to Enthalpy 0.435341 Eh
Thermal correction to Gibbs Free Energy 0.337162 Eh
Sum of electronic and zero-point Energies -2002.874522 Eh
Sum of electronic and thermal Energies -2002.843397 Eh
Sum of electronic and thermal Enthalpies -2002.842453 Eh
Sum of electronic and thermal Free Energies -2002.940632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3265 -0.2539 -1.5430 6.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5448 -185.2649 -191.6978 27.6239 1.7845 2.8200

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