GENERAL INFO

Title: 000240556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N6
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: -877.570810689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0020 0.0000 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3573 -127.4536 -114.3507 0.0409 0.8495 0.2404

JOB |

Energies

Energy Value Units
SCF Done: -877.570808512 Eh
Zero-point correction 0.414547 Eh
Thermal correction to Energy 0.439556 Eh
Thermal correction to Enthalpy 0.440500 Eh
Thermal correction to Gibbs Free Energy 0.356937 Eh
Sum of electronic and zero-point Energies -877.156261 Eh
Sum of electronic and thermal Energies -877.131252 Eh
Sum of electronic and thermal Enthalpies -877.130308 Eh
Sum of electronic and thermal Free Energies -877.213872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0020 0.0000 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3468 -127.4568 -114.3587 0.0341 -0.7661 0.1564

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