GENERAL INFO

Title: 000048867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30053
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: -779.461592801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6800 -0.5036 -1.3668 4.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5517 -127.4595 -109.9667 6.1193 -3.4380 1.1645

JOB |

Energies

Energy Value Units
SCF Done: -779.461607473 Eh
Zero-point correction 0.305416 Eh
Thermal correction to Energy 0.324733 Eh
Thermal correction to Enthalpy 0.325678 Eh
Thermal correction to Gibbs Free Energy 0.255291 Eh
Sum of electronic and zero-point Energies -779.156191 Eh
Sum of electronic and thermal Energies -779.136874 Eh
Sum of electronic and thermal Enthalpies -779.135930 Eh
Sum of electronic and thermal Free Energies -779.206316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6467 1.2656 0.9121 4.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5596 -127.6937 -111.3845 -3.3112 3.5661 4.6261

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