GENERAL INFO

Title: 000160198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 23 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: -591.542420204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4535 0.7428 -0.4611 1.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8202 -74.3084 -80.2161 3.5986 5.6346 0.9717

JOB |

Energies

Energy Value Units
SCF Done: -591.542390811 Eh
Zero-point correction 0.324200 Eh
Thermal correction to Energy 0.342338 Eh
Thermal correction to Enthalpy 0.343283 Eh
Thermal correction to Gibbs Free Energy 0.275877 Eh
Sum of electronic and zero-point Energies -591.218190 Eh
Sum of electronic and thermal Energies -591.200052 Eh
Sum of electronic and thermal Enthalpies -591.199108 Eh
Sum of electronic and thermal Free Energies -591.266514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4865 -0.6930 -0.4324 1.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7520 -74.6027 -80.0141 3.8247 -5.6428 -0.8578

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