GENERAL INFO

Title: 000048868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -779.459855858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9513 0.1831 0.5258 4.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9533 -126.8455 -111.1329 7.7303 -2.3064 1.7693

JOB |

Energies

Energy Value Units
SCF Done: -779.459844292 Eh
Zero-point correction 0.305803 Eh
Thermal correction to Energy 0.325024 Eh
Thermal correction to Enthalpy 0.325968 Eh
Thermal correction to Gibbs Free Energy 0.256354 Eh
Sum of electronic and zero-point Energies -779.154041 Eh
Sum of electronic and thermal Energies -779.134821 Eh
Sum of electronic and thermal Enthalpies -779.133876 Eh
Sum of electronic and thermal Free Energies -779.203490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9116 0.5202 -0.6557 4.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7636 -127.6874 -111.1404 -6.4357 -2.0210 -2.0182

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