GENERAL INFO

Title: 000078387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 5
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: -858.024468809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8663 2.1950 -0.2837 4.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5294 -118.4026 -117.5471 2.1415 2.0847 0.3792

JOB |

Energies

Energy Value Units
SCF Done: -858.024471766 Eh
Zero-point correction 0.363738 Eh
Thermal correction to Energy 0.384903 Eh
Thermal correction to Enthalpy 0.385847 Eh
Thermal correction to Gibbs Free Energy 0.312855 Eh
Sum of electronic and zero-point Energies -857.660734 Eh
Sum of electronic and thermal Energies -857.639569 Eh
Sum of electronic and thermal Enthalpies -857.638624 Eh
Sum of electronic and thermal Free Energies -857.711617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8600 -2.2043 0.2974 4.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2814 -118.1692 -117.5091 -2.1150 -2.1351 0.3401

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