GENERAL INFO

Title: 000164895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 3
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: -557.012434741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 0.7816 -3.9299 4.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5930 -77.6426 -86.4447 -0.0058 -0.0008 1.2218

JOB |

Energies

Energy Value Units
SCF Done: -557.012358583 Eh
Zero-point correction 0.300900 Eh
Thermal correction to Energy 0.316503 Eh
Thermal correction to Enthalpy 0.317447 Eh
Thermal correction to Gibbs Free Energy 0.253264 Eh
Sum of electronic and zero-point Energies -556.711459 Eh
Sum of electronic and thermal Energies -556.695856 Eh
Sum of electronic and thermal Enthalpies -556.694911 Eh
Sum of electronic and thermal Free Energies -556.759095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.2951 3.9963 4.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5951 -77.4644 -86.9714 0.0072 0.0014 -0.0424

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