GENERAL INFO

Title: 000117835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 30 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: -693.281653149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.0051 3.8250 3.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8981 -105.0955 -102.3724 16.6069 0.0259 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -693.281653480 Eh
Zero-point correction 0.419943 Eh
Thermal correction to Energy 0.442162 Eh
Thermal correction to Enthalpy 0.443106 Eh
Thermal correction to Gibbs Free Energy 0.365186 Eh
Sum of electronic and zero-point Energies -692.861711 Eh
Sum of electronic and thermal Energies -692.839492 Eh
Sum of electronic and thermal Enthalpies -692.838548 Eh
Sum of electronic and thermal Free Energies -692.916468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0006 -3.8250 3.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7974 -105.1961 -102.6884 -16.5452 -0.0057 0.0000

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