GENERAL INFO

Title: 000056857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 27 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: -653.259637098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0075 -0.0707 -0.8843 9.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
3.4940 -78.2417 -85.2452 -0.1050 -6.0243 2.8011

JOB |

Energies

Energy Value Units
SCF Done: -653.259670869 Eh
Zero-point correction 0.382610 Eh
Thermal correction to Energy 0.401940 Eh
Thermal correction to Enthalpy 0.402884 Eh
Thermal correction to Gibbs Free Energy 0.333639 Eh
Sum of electronic and zero-point Energies -652.877061 Eh
Sum of electronic and thermal Energies -652.857731 Eh
Sum of electronic and thermal Enthalpies -652.856787 Eh
Sum of electronic and thermal Free Energies -652.926032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5922 0.3954 0.7325 8.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
2.0364 -77.2740 -86.2976 2.1623 5.4831 -0.2879

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