GENERAL INFO

Title: 000086807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -913.154367123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2654 -0.0909 -1.3428 1.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7447 -111.0978 -126.0161 1.2352 -4.4905 -4.4404

JOB |

Energies

Energy Value Units
SCF Done: -913.154413302 Eh
Zero-point correction 0.376451 Eh
Thermal correction to Energy 0.399134 Eh
Thermal correction to Enthalpy 0.400078 Eh
Thermal correction to Gibbs Free Energy 0.322144 Eh
Sum of electronic and zero-point Energies -912.777963 Eh
Sum of electronic and thermal Energies -912.755279 Eh
Sum of electronic and thermal Enthalpies -912.754335 Eh
Sum of electronic and thermal Free Energies -912.832270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1421 0.2653 1.3388 1.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4436 -113.9849 -125.5681 0.4507 5.5987 4.2009

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