GENERAL INFO

Title: 000154398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 30 N 8
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: -912.046990520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3153 -0.3332 0.9373 1.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4460 -124.7893 -118.1196 21.6977 -1.9689 2.8542

JOB |

Energies

Energy Value Units
SCF Done: -912.046978635 Eh
Zero-point correction 0.440885 Eh
Thermal correction to Energy 0.466703 Eh
Thermal correction to Enthalpy 0.467647 Eh
Thermal correction to Gibbs Free Energy 0.379872 Eh
Sum of electronic and zero-point Energies -911.606094 Eh
Sum of electronic and thermal Energies -911.580276 Eh
Sum of electronic and thermal Enthalpies -911.579332 Eh
Sum of electronic and thermal Free Energies -911.667107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3182 0.9439 -0.3110 1.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4458 -118.2673 -124.6639 2.8000 -21.6125 2.9402

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