GENERAL INFO

Title: 000130255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -516.705961816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3435 -3.8680 0.0269 3.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2781 -75.4389 -75.6209 -9.2335 0.0936 -0.0198

JOB |

Energies

Energy Value Units
SCF Done: -516.706015767 Eh
Zero-point correction 0.254313 Eh
Thermal correction to Energy 0.266251 Eh
Thermal correction to Enthalpy 0.267195 Eh
Thermal correction to Gibbs Free Energy 0.215418 Eh
Sum of electronic and zero-point Energies -516.451703 Eh
Sum of electronic and thermal Energies -516.439765 Eh
Sum of electronic and thermal Enthalpies -516.438821 Eh
Sum of electronic and thermal Free Energies -516.490598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1912 3.8785 0.0133 3.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5772 -76.5574 -75.6210 -8.9167 -0.0595 0.0145

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