GENERAL INFO

Title: 000070462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 26 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: -614.763924527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0092 0.0110 -1.9572 1.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7329 -91.0667 -89.9092 7.1935 3.4766 -3.6045

JOB |

Energies

Energy Value Units
SCF Done: -614.763885302 Eh
Zero-point correction 0.363289 Eh
Thermal correction to Energy 0.382693 Eh
Thermal correction to Enthalpy 0.383638 Eh
Thermal correction to Gibbs Free Energy 0.312317 Eh
Sum of electronic and zero-point Energies -614.400596 Eh
Sum of electronic and thermal Energies -614.381192 Eh
Sum of electronic and thermal Enthalpies -614.380248 Eh
Sum of electronic and thermal Free Energies -614.451568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0124 0.1082 -1.9542 1.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6038 -90.8217 -90.3709 6.9382 3.7826 -3.6845

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