GENERAL INFO

Title: 000111917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 6 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: -2049.51109394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7636 -0.0513 -3.5231 14.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0373 -192.7913 -206.2193 -42.0787 5.7410 -16.4220

JOB |

Energies

Energy Value Units
SCF Done: -2049.51102691 Eh
Zero-point correction 0.395818 Eh
Thermal correction to Energy 0.429284 Eh
Thermal correction to Enthalpy 0.430228 Eh
Thermal correction to Gibbs Free Energy 0.325122 Eh
Sum of electronic and zero-point Energies -2049.115208 Eh
Sum of electronic and thermal Energies -2049.081743 Eh
Sum of electronic and thermal Enthalpies -2049.080798 Eh
Sum of electronic and thermal Free Energies -2049.185904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8604 0.3814 -3.0949 14.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3096 -196.1269 -203.4159 -42.2472 -9.8946 16.3793

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