GENERAL INFO

Title: 000268580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N6
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: -913.167410569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1050 0.3568 -4.5996 4.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6992 -110.9891 -127.3866 1.3122 0.2248 1.4565

JOB |

Energies

Energy Value Units
SCF Done: -913.167437791 Eh
Zero-point correction 0.373801 Eh
Thermal correction to Energy 0.396855 Eh
Thermal correction to Enthalpy 0.397799 Eh
Thermal correction to Gibbs Free Energy 0.321505 Eh
Sum of electronic and zero-point Energies -912.793637 Eh
Sum of electronic and thermal Energies -912.770583 Eh
Sum of electronic and thermal Enthalpies -912.769639 Eh
Sum of electronic and thermal Free Energies -912.845933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3072 0.3734 4.5886 4.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1735 -113.4103 -129.2758 0.1600 0.6347 -0.7831

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