GENERAL INFO

Title: 000085354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 N 6
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: -916.928492633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 0.0061 0.0021 0.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0609 -117.0899 -133.7044 0.0030 0.0006 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -916.928437225 Eh
Zero-point correction 0.443494 Eh
Thermal correction to Energy 0.468679 Eh
Thermal correction to Enthalpy 0.469623 Eh
Thermal correction to Gibbs Free Energy 0.390351 Eh
Sum of electronic and zero-point Energies -916.484943 Eh
Sum of electronic and thermal Energies -916.459758 Eh
Sum of electronic and thermal Enthalpies -916.458814 Eh
Sum of electronic and thermal Free Energies -916.538086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 0.0047 0.0021 0.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0697 -117.0889 -133.7025 -0.0050 0.0003 -0.0008

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