GENERAL INFO

Title: 000002304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 N 3 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: -1092.02996494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1158 -2.7850 1.0970 2.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0547 -118.1122 -154.5817 6.3810 -9.7815 -6.0080

JOB |

Energies

Energy Value Units
SCF Done: -1092.02985772 Eh
Zero-point correction 0.460580 Eh
Thermal correction to Energy 0.489538 Eh
Thermal correction to Enthalpy 0.490482 Eh
Thermal correction to Gibbs Free Energy 0.398152 Eh
Sum of electronic and zero-point Energies -1091.569278 Eh
Sum of electronic and thermal Energies -1091.540320 Eh
Sum of electronic and thermal Enthalpies -1091.539375 Eh
Sum of electronic and thermal Free Energies -1091.631706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5356 2.5827 -1.4202 2.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7293 -122.3154 -154.1900 -6.6925 9.4152 -8.2106

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