GENERAL INFO

Title: 000033407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 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: -783.109385055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 2.1277 0.3665 2.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6081 -106.2259 -112.5901 0.0468 -1.0751 0.2822

JOB |

Energies

Energy Value Units
SCF Done: -783.109389449 Eh
Zero-point correction 0.373747 Eh
Thermal correction to Energy 0.395175 Eh
Thermal correction to Enthalpy 0.396120 Eh
Thermal correction to Gibbs Free Energy 0.321630 Eh
Sum of electronic and zero-point Energies -782.735643 Eh
Sum of electronic and thermal Energies -782.714214 Eh
Sum of electronic and thermal Enthalpies -782.713270 Eh
Sum of electronic and thermal Free Energies -782.787759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0403 -2.1245 0.3817 2.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6306 -106.3011 -112.5786 0.2622 1.1830 -0.2715

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