GENERAL INFO

Title: 000049606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 4
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: -726.593228528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9578 -0.6578 -0.3765 5.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0693 -95.6941 -103.7410 2.0872 -1.6639 3.1071

JOB |

Energies

Energy Value Units
SCF Done: -726.593216934 Eh
Zero-point correction 0.335236 Eh
Thermal correction to Energy 0.354442 Eh
Thermal correction to Enthalpy 0.355387 Eh
Thermal correction to Gibbs Free Energy 0.287226 Eh
Sum of electronic and zero-point Energies -726.257981 Eh
Sum of electronic and thermal Energies -726.238775 Eh
Sum of electronic and thermal Enthalpies -726.237830 Eh
Sum of electronic and thermal Free Energies -726.305991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9487 0.7434 -0.3332 5.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2303 -96.2490 -103.3967 2.2358 1.2046 -3.5926

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