GENERAL INFO

Title: 000084947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -803.864062877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6735 3.8811 2.3876 4.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5722 -123.7933 -113.3475 -6.6658 2.6320 -2.8771

JOB |

Energies

Energy Value Units
SCF Done: -803.864072059 Eh
Zero-point correction 0.369663 Eh
Thermal correction to Energy 0.389810 Eh
Thermal correction to Enthalpy 0.390754 Eh
Thermal correction to Gibbs Free Energy 0.318416 Eh
Sum of electronic and zero-point Energies -803.494409 Eh
Sum of electronic and thermal Energies -803.474262 Eh
Sum of electronic and thermal Enthalpies -803.473318 Eh
Sum of electronic and thermal Free Energies -803.545656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4586 4.3936 -1.3033 4.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2472 -126.6873 -114.1382 2.2242 2.7684 -0.7635

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