GENERAL INFO

Title: 000192426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -687.285673428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0243 -1.5253 -2.1161 2.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7209 -98.8182 -96.3401 3.9313 -3.6570 -0.7963

JOB |

Energies

Energy Value Units
SCF Done: -687.285712574 Eh
Zero-point correction 0.308824 Eh
Thermal correction to Energy 0.325109 Eh
Thermal correction to Enthalpy 0.326054 Eh
Thermal correction to Gibbs Free Energy 0.264500 Eh
Sum of electronic and zero-point Energies -686.976889 Eh
Sum of electronic and thermal Energies -686.960603 Eh
Sum of electronic and thermal Enthalpies -686.959659 Eh
Sum of electronic and thermal Free Energies -687.021213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0786 2.5835 0.3485 2.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2690 -97.0218 -98.2560 -1.5101 4.6974 -1.9222

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