GENERAL INFO

Title: 000090270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 1 N 7 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: -2141.61845153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7655 4.2332 1.9573 8.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.9001 -206.9313 -208.7795 64.9185 2.5396 15.1515

JOB |

Energies

Energy Value Units
SCF Done: -2141.61842731 Eh
Zero-point correction 0.394976 Eh
Thermal correction to Energy 0.430049 Eh
Thermal correction to Enthalpy 0.430993 Eh
Thermal correction to Gibbs Free Energy 0.322250 Eh
Sum of electronic and zero-point Energies -2141.223451 Eh
Sum of electronic and thermal Energies -2141.188379 Eh
Sum of electronic and thermal Enthalpies -2141.187435 Eh
Sum of electronic and thermal Free Energies -2141.296177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4300 -4.5158 2.4063 8.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.0823 -199.9961 -206.2487 57.1587 -8.8421 -14.4183

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