GENERAL INFO

Title: 000112506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 Cl 2 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: -2162.09488852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9373 -3.2212 -0.4427 3.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1835 -182.0202 -190.5843 6.2402 -16.9684 -0.7546

JOB |

Energies

Energy Value Units
SCF Done: -2162.09488528 Eh
Zero-point correction 0.376594 Eh
Thermal correction to Energy 0.406517 Eh
Thermal correction to Enthalpy 0.407461 Eh
Thermal correction to Gibbs Free Energy 0.311079 Eh
Sum of electronic and zero-point Energies -2161.718292 Eh
Sum of electronic and thermal Energies -2161.688368 Eh
Sum of electronic and thermal Enthalpies -2161.687424 Eh
Sum of electronic and thermal Free Energies -2161.783806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2428 3.0765 0.6666 3.3843

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4580 -168.1732 -188.3455 -5.4252 13.7396 -11.2713

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