GENERAL INFO

Title: 000054522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34741
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: -1036.52478945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0965 4.3459 -2.0486 4.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1047 -132.8763 -139.6784 4.7672 -5.1551 -3.2489

JOB |

Energies

Energy Value Units
SCF Done: -1036.52477726 Eh
Zero-point correction 0.436827 Eh
Thermal correction to Energy 0.460742 Eh
Thermal correction to Enthalpy 0.461686 Eh
Thermal correction to Gibbs Free Energy 0.380540 Eh
Sum of electronic and zero-point Energies -1036.087951 Eh
Sum of electronic and thermal Energies -1036.064035 Eh
Sum of electronic and thermal Enthalpies -1036.063091 Eh
Sum of electronic and thermal Free Energies -1036.144237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1213 4.4094 1.9067 4.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2105 -133.2804 -139.8345 -5.7125 -5.3234 2.9493

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