GENERAL INFO

Title: 000097887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -917.291936831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0143 -3.7367 0.0304 3.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2909 -120.7461 -117.2613 -0.1458 -17.7213 0.0337

JOB |

Energies

Energy Value Units
SCF Done: -917.291903252 Eh
Zero-point correction 0.393075 Eh
Thermal correction to Energy 0.416662 Eh
Thermal correction to Enthalpy 0.417606 Eh
Thermal correction to Gibbs Free Energy 0.331415 Eh
Sum of electronic and zero-point Energies -916.898828 Eh
Sum of electronic and thermal Energies -916.875241 Eh
Sum of electronic and thermal Enthalpies -916.874297 Eh
Sum of electronic and thermal Free Energies -916.960488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0153 3.7368 -0.0090 3.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2675 -120.9970 -116.2833 0.0405 17.9674 0.0195

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