GENERAL INFO

Title: 000140989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73710
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: -557.055518439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1810 -0.7366 -1.0372 1.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6479 -77.4249 -85.7648 -2.4350 -1.1213 0.3270

JOB |

Energies

Energy Value Units
SCF Done: -557.055525010 Eh
Zero-point correction 0.295552 Eh
Thermal correction to Energy 0.312568 Eh
Thermal correction to Enthalpy 0.313512 Eh
Thermal correction to Gibbs Free Energy 0.251976 Eh
Sum of electronic and zero-point Energies -556.759973 Eh
Sum of electronic and thermal Energies -556.742957 Eh
Sum of electronic and thermal Enthalpies -556.742013 Eh
Sum of electronic and thermal Free Energies -556.803549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2125 0.9666 0.8188 1.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5098 -78.0502 -85.5226 2.5454 0.3298 -1.8820

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