GENERAL INFO

Title: 000110205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 1 N 4 O 6
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: -1942.40005938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2591 -1.5635 1.1338 12.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.2285 -186.6716 -191.5879 6.2483 -1.2835 -2.1152

JOB |

Energies

Energy Value Units
SCF Done: -1942.40002124 Eh
Zero-point correction 0.416095 Eh
Thermal correction to Energy 0.447554 Eh
Thermal correction to Enthalpy 0.448498 Eh
Thermal correction to Gibbs Free Energy 0.349863 Eh
Sum of electronic and zero-point Energies -1941.983926 Eh
Sum of electronic and thermal Energies -1941.952467 Eh
Sum of electronic and thermal Enthalpies -1941.951523 Eh
Sum of electronic and thermal Free Energies -1942.050158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3185 -1.4471 -0.4023 12.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.8781 -185.4217 -192.0863 -0.7414 0.3262 -1.3218

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