GENERAL INFO

Title: 000021990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 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: -611.141546794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9632 -78.4000 -92.0265 0.0000 0.0000 -2.4472

JOB |

Energies

Energy Value Units
SCF Done: -611.141538903 Eh
Zero-point correction 0.302058 Eh
Thermal correction to Energy 0.314193 Eh
Thermal correction to Enthalpy 0.315137 Eh
Thermal correction to Gibbs Free Energy 0.264799 Eh
Sum of electronic and zero-point Energies -610.839481 Eh
Sum of electronic and thermal Energies -610.827346 Eh
Sum of electronic and thermal Enthalpies -610.826402 Eh
Sum of electronic and thermal Free Energies -610.876740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9631 -78.2958 -92.1309 0.0000 0.0000 -2.1340

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