GENERAL INFO

Title: 000067160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 32 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: -732.498032369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0010 -0.3172 0.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7330 -106.4352 -112.2187 -6.8479 -0.0021 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -732.498029726 Eh
Zero-point correction 0.446071 Eh
Thermal correction to Energy 0.469049 Eh
Thermal correction to Enthalpy 0.469993 Eh
Thermal correction to Gibbs Free Energy 0.390352 Eh
Sum of electronic and zero-point Energies -732.051958 Eh
Sum of electronic and thermal Energies -732.028981 Eh
Sum of electronic and thermal Enthalpies -732.028037 Eh
Sum of electronic and thermal Free Energies -732.107678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0009 0.3173 0.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7696 -106.3988 -112.2209 6.8789 0.0015 -0.0010

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