GENERAL INFO

Title: 000088084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 28 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: -654.014114146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1967 -0.1978 3.9923 4.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0493 -91.6008 -103.2846 -0.4799 -7.8033 4.9351

JOB |

Energies

Energy Value Units
SCF Done: -654.014154551 Eh
Zero-point correction 0.390658 Eh
Thermal correction to Energy 0.410481 Eh
Thermal correction to Enthalpy 0.411425 Eh
Thermal correction to Gibbs Free Energy 0.340254 Eh
Sum of electronic and zero-point Energies -653.623497 Eh
Sum of electronic and thermal Energies -653.603673 Eh
Sum of electronic and thermal Enthalpies -653.602729 Eh
Sum of electronic and thermal Free Energies -653.673901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2036 -0.5230 3.9625 4.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0153 -92.4841 -102.8332 0.1754 -7.7637 5.8424

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