GENERAL INFO

Title: 000097388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 Cl 2 N 6 O 4
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: -2095.70257138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -2.0501 0.0013 2.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.7096 -186.7219 -165.3600 -0.0052 -19.4456 0.0076

JOB |

Energies

Energy Value Units
SCF Done: -2095.70260451 Eh
Zero-point correction 0.396335 Eh
Thermal correction to Energy 0.424696 Eh
Thermal correction to Enthalpy 0.425640 Eh
Thermal correction to Gibbs Free Energy 0.329447 Eh
Sum of electronic and zero-point Energies -2095.306270 Eh
Sum of electronic and thermal Energies -2095.277909 Eh
Sum of electronic and thermal Enthalpies -2095.276964 Eh
Sum of electronic and thermal Free Energies -2095.373157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -2.0504 0.0002 2.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8657 -186.7181 -164.2026 0.0043 -17.0187 -0.0037

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