GENERAL INFO

Title: 000018645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -495.859865438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9701 -1.4498 -0.9395 2.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2872 -67.4259 -70.2430 -2.6371 -5.4466 3.0286

JOB |

Energies

Energy Value Units
SCF Done: -495.859860295 Eh
Zero-point correction 0.256417 Eh
Thermal correction to Energy 0.270858 Eh
Thermal correction to Enthalpy 0.271802 Eh
Thermal correction to Gibbs Free Energy 0.214241 Eh
Sum of electronic and zero-point Energies -495.603443 Eh
Sum of electronic and thermal Energies -495.589002 Eh
Sum of electronic and thermal Enthalpies -495.588058 Eh
Sum of electronic and thermal Free Energies -495.645619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9759 1.4540 0.9207 2.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0121 -67.5312 -70.3139 2.7207 5.2610 3.0442

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