GENERAL INFO

Title: 000033392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 Cl 3 N 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: -2121.98551743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2204 5.4539 -0.0019 5.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4151 -147.8545 -141.8329 -0.4582 0.6012 0.0181

JOB |

Energies

Energy Value Units
SCF Done: -2121.98551570 Eh
Zero-point correction 0.317839 Eh
Thermal correction to Energy 0.341486 Eh
Thermal correction to Enthalpy 0.342431 Eh
Thermal correction to Gibbs Free Energy 0.259192 Eh
Sum of electronic and zero-point Energies -2121.667677 Eh
Sum of electronic and thermal Energies -2121.644029 Eh
Sum of electronic and thermal Enthalpies -2121.643085 Eh
Sum of electronic and thermal Free Energies -2121.726324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2614 -5.4521 0.0003 5.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4148 -142.6342 -141.8318 0.4767 -0.6267 0.0073

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