GENERAL INFO

Title: 000056359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -535.505809070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9887 -2.2856 1.0172 3.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.5305 -59.1983 -70.4297 -3.5623 0.6295 -2.4031

JOB |

Energies

Energy Value Units
SCF Done: -535.505819359 Eh
Zero-point correction 0.298814 Eh
Thermal correction to Energy 0.314054 Eh
Thermal correction to Enthalpy 0.314998 Eh
Thermal correction to Gibbs Free Energy 0.256507 Eh
Sum of electronic and zero-point Energies -535.207006 Eh
Sum of electronic and thermal Energies -535.191765 Eh
Sum of electronic and thermal Enthalpies -535.190821 Eh
Sum of electronic and thermal Free Energies -535.249312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7587 -2.0788 0.7522 3.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.0651 -59.0898 -70.5642 -4.7314 0.9006 -2.1646

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