GENERAL INFO

Title: 000276876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N4
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: -801.563113988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2189 -1.3873 -0.3586 1.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1935 -102.3455 -118.2874 -3.9111 6.4822 0.2328

JOB |

Energies

Energy Value Units
SCF Done: -801.563134433 Eh
Zero-point correction 0.327065 Eh
Thermal correction to Energy 0.345996 Eh
Thermal correction to Enthalpy 0.346940 Eh
Thermal correction to Gibbs Free Energy 0.277327 Eh
Sum of electronic and zero-point Energies -801.236070 Eh
Sum of electronic and thermal Energies -801.217139 Eh
Sum of electronic and thermal Enthalpies -801.216195 Eh
Sum of electronic and thermal Free Energies -801.285807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2347 -1.3489 -0.4407 1.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0576 -102.3905 -118.2531 -4.1638 6.2251 1.2372

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