GENERAL INFO

Title: 000146456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -651.623022145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.2163 0.0019 0.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0309 -90.6161 -93.8187 -0.0679 -5.5223 -0.0420

JOB |

Energies

Energy Value Units
SCF Done: -651.623024326 Eh
Zero-point correction 0.349967 Eh
Thermal correction to Energy 0.365480 Eh
Thermal correction to Enthalpy 0.366424 Eh
Thermal correction to Gibbs Free Energy 0.307563 Eh
Sum of electronic and zero-point Energies -651.273057 Eh
Sum of electronic and thermal Energies -651.257544 Eh
Sum of electronic and thermal Enthalpies -651.256600 Eh
Sum of electronic and thermal Free Energies -651.315462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.2163 -0.0007 0.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0527 -90.6234 -93.7974 -0.0015 -5.5263 -0.0004

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