GENERAL INFO

Title: 000039206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 O 3
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: -1036.54481400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0734 -0.1560 0.8950 0.9114

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6811 -128.3039 -141.1960 -8.3640 -4.4163 2.2165

JOB |

Energies

Energy Value Units
SCF Done: -1036.54476980 Eh
Zero-point correction 0.435812 Eh
Thermal correction to Energy 0.460054 Eh
Thermal correction to Enthalpy 0.460998 Eh
Thermal correction to Gibbs Free Energy 0.377993 Eh
Sum of electronic and zero-point Energies -1036.108957 Eh
Sum of electronic and thermal Energies -1036.084716 Eh
Sum of electronic and thermal Enthalpies -1036.083771 Eh
Sum of electronic and thermal Free Energies -1036.166777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0587 0.2062 0.8861 0.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1502 -128.9346 -140.9130 -8.0209 4.4638 -2.6744

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