GENERAL INFO

Title: 000029498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -724.171549628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6903 3.7074 -3.3568 5.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8726 -102.4225 -106.4248 -0.2607 -9.5747 5.2572

JOB |

Energies

Energy Value Units
SCF Done: -724.171565465 Eh
Zero-point correction 0.293938 Eh
Thermal correction to Energy 0.308951 Eh
Thermal correction to Enthalpy 0.309895 Eh
Thermal correction to Gibbs Free Energy 0.248638 Eh
Sum of electronic and zero-point Energies -723.877628 Eh
Sum of electronic and thermal Energies -723.862615 Eh
Sum of electronic and thermal Enthalpies -723.861670 Eh
Sum of electronic and thermal Free Energies -723.922928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9733 3.6142 3.3036 5.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4521 -105.9570 -101.9076 10.8031 -0.0066 -4.4872

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