GENERAL INFO

Title: 000086668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 N 4 O 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: -1148.39861061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5857 -7.7307 0.1384 7.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1371 -147.9831 -142.5896 22.0429 -1.6801 0.0260

JOB |

Energies

Energy Value Units
SCF Done: -1148.39852377 Eh
Zero-point correction 0.499682 Eh
Thermal correction to Energy 0.529362 Eh
Thermal correction to Enthalpy 0.530306 Eh
Thermal correction to Gibbs Free Energy 0.437112 Eh
Sum of electronic and zero-point Energies -1147.898842 Eh
Sum of electronic and thermal Energies -1147.869162 Eh
Sum of electronic and thermal Enthalpies -1147.868217 Eh
Sum of electronic and thermal Free Energies -1147.961412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2226 7.6564 0.1589 7.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4085 -158.9354 -142.6075 -14.1593 0.5785 0.2426

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