GENERAL INFO

Title: 000021818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 6
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: -759.908331394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 0.2674 -0.0007 0.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2913 -90.4449 -107.2085 0.0056 -1.2989 -0.0146

JOB |

Energies

Energy Value Units
SCF Done: -759.908330785 Eh
Zero-point correction 0.335249 Eh
Thermal correction to Energy 0.354985 Eh
Thermal correction to Enthalpy 0.355930 Eh
Thermal correction to Gibbs Free Energy 0.286118 Eh
Sum of electronic and zero-point Energies -759.573082 Eh
Sum of electronic and thermal Energies -759.553345 Eh
Sum of electronic and thermal Enthalpies -759.552401 Eh
Sum of electronic and thermal Free Energies -759.622213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -0.2674 -0.0006 0.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2892 -90.4661 -107.2106 0.0091 1.2864 -0.0005

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