GENERAL INFO

Title: 000043913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 32 N 4 O 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -920.442147577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -2.1340 -0.0067 2.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
224.4081 -93.3818 -103.3385 0.0618 -22.3273 0.0406

JOB |

Energies

Energy Value Units
SCF Done: -920.442150474 Eh
Zero-point correction 0.468658 Eh
Thermal correction to Energy 0.493405 Eh
Thermal correction to Enthalpy 0.494349 Eh
Thermal correction to Gibbs Free Energy 0.412611 Eh
Sum of electronic and zero-point Energies -919.973492 Eh
Sum of electronic and thermal Energies -919.948745 Eh
Sum of electronic and thermal Enthalpies -919.947801 Eh
Sum of electronic and thermal Free Energies -920.029539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 1.6613 -0.0013 1.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
225.6704 -93.5685 -104.6031 -0.0039 9.0775 0.0002

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