GENERAL INFO

Title: 000035797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 10
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: -821.591254806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1454 -4.3216 -2.9362 5.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7292 -75.0798 -98.6257 13.4655 8.4041 3.1068

JOB |

Energies

Energy Value Units
SCF Done: -821.591207141 Eh
Zero-point correction 0.244891 Eh
Thermal correction to Energy 0.262455 Eh
Thermal correction to Enthalpy 0.263399 Eh
Thermal correction to Gibbs Free Energy 0.199779 Eh
Sum of electronic and zero-point Energies -821.346317 Eh
Sum of electronic and thermal Energies -821.328752 Eh
Sum of electronic and thermal Enthalpies -821.327808 Eh
Sum of electronic and thermal Free Energies -821.391428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5195 2.9582 2.4853 5.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5244 -98.6816 -100.6428 -9.1897 -4.1016 -5.3871

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