GENERAL INFO

Title: 000109782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 1 N 5 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: -1923.72944574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3090 2.1382 0.5308 14.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9134 -174.8453 -193.4874 26.6546 -5.6906 0.4636

JOB |

Energies

Energy Value Units
SCF Done: -1923.72945475 Eh
Zero-point correction 0.452163 Eh
Thermal correction to Energy 0.484224 Eh
Thermal correction to Enthalpy 0.485168 Eh
Thermal correction to Gibbs Free Energy 0.384355 Eh
Sum of electronic and zero-point Energies -1923.277291 Eh
Sum of electronic and thermal Energies -1923.245230 Eh
Sum of electronic and thermal Enthalpies -1923.244286 Eh
Sum of electronic and thermal Free Energies -1923.345100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4129 -1.0294 0.8881 14.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.8765 -166.4704 -193.2249 13.0280 -0.1061 2.9803

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