GENERAL INFO

Title: 000105734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 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: -1111.57817859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3054 9.2076 -0.2748 10.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9545 -156.4171 -144.3152 20.5343 -2.6235 5.3110

JOB |

Energies

Energy Value Units
SCF Done: -1111.57806080 Eh
Zero-point correction 0.437562 Eh
Thermal correction to Energy 0.463075 Eh
Thermal correction to Enthalpy 0.464019 Eh
Thermal correction to Gibbs Free Energy 0.378171 Eh
Sum of electronic and zero-point Energies -1111.140498 Eh
Sum of electronic and thermal Energies -1111.114986 Eh
Sum of electronic and thermal Enthalpies -1111.114042 Eh
Sum of electronic and thermal Free Energies -1111.199890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8034 9.7727 0.1266 10.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6674 -159.5180 -144.0370 -15.3832 -0.7818 -1.1960

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