GENERAL INFO

Title: 000086669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 36 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1149.14984569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 -0.1650 1.4189 1.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
307.0164 -134.3238 -132.1285 -26.5380 -2.0862 -1.2987

JOB |

Energies

Energy Value Units
SCF Done: -1149.14980386 Eh
Zero-point correction 0.526638 Eh
Thermal correction to Energy 0.556098 Eh
Thermal correction to Enthalpy 0.557042 Eh
Thermal correction to Gibbs Free Energy 0.466181 Eh
Sum of electronic and zero-point Energies -1148.623166 Eh
Sum of electronic and thermal Energies -1148.593706 Eh
Sum of electronic and thermal Enthalpies -1148.592762 Eh
Sum of electronic and thermal Free Energies -1148.683623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0734 0.0849 -0.7901 0.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
306.6556 -134.3039 -131.9407 29.3981 0.9593 0.8477

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