GENERAL INFO

Title: 000001103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 26 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: -614.779805060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0117 -3.8124 3.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3302 -91.7613 -89.5171 -14.0787 -0.0448 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -614.779806384 Eh
Zero-point correction 0.364109 Eh
Thermal correction to Energy 0.383567 Eh
Thermal correction to Enthalpy 0.384511 Eh
Thermal correction to Gibbs Free Energy 0.313627 Eh
Sum of electronic and zero-point Energies -614.415697 Eh
Sum of electronic and thermal Energies -614.396239 Eh
Sum of electronic and thermal Enthalpies -614.395295 Eh
Sum of electronic and thermal Free Energies -614.466180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0002 -3.8124 3.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1982 -91.8932 -89.8410 -13.9915 -0.0041 0.0008

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