GENERAL INFO

Title: 000048869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30052
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: -779.460770961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0028 -0.1604 -0.3747 5.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8205 -125.8823 -111.3268 8.9234 -0.2358 1.1257

JOB |

Energies

Energy Value Units
SCF Done: -779.460738223 Eh
Zero-point correction 0.305855 Eh
Thermal correction to Energy 0.325044 Eh
Thermal correction to Enthalpy 0.325989 Eh
Thermal correction to Gibbs Free Energy 0.256912 Eh
Sum of electronic and zero-point Energies -779.154883 Eh
Sum of electronic and thermal Energies -779.135694 Eh
Sum of electronic and thermal Enthalpies -779.134750 Eh
Sum of electronic and thermal Free Energies -779.203826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0151 0.1441 0.1403 5.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6241 -126.8957 -111.2940 -7.8002 0.0201 -0.7701

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