GENERAL INFO

Title: 000132429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 Cl 2 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: -2152.30384935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6271 4.8377 4.4387 7.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9689 -200.7211 -177.1008 -10.4881 8.9996 -9.7538

JOB |

Energies

Energy Value Units
SCF Done: -2152.30379964 Eh
Zero-point correction 0.364469 Eh
Thermal correction to Energy 0.393678 Eh
Thermal correction to Enthalpy 0.394622 Eh
Thermal correction to Gibbs Free Energy 0.298192 Eh
Sum of electronic and zero-point Energies -2151.939331 Eh
Sum of electronic and thermal Energies -2151.910122 Eh
Sum of electronic and thermal Enthalpies -2151.909178 Eh
Sum of electronic and thermal Free Energies -2152.005608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1132 5.5153 -3.1466 7.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7922 -206.7556 -176.1611 9.2060 13.1158 3.9860

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