GENERAL INFO

Title: 000039550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 O 2
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: -961.331576158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4997 2.0892 -1.9519 3.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9052 -141.8286 -135.5099 2.0453 5.1719 -8.1189

JOB |

Energies

Energy Value Units
SCF Done: -961.331523608 Eh
Zero-point correction 0.427278 Eh
Thermal correction to Energy 0.449975 Eh
Thermal correction to Enthalpy 0.450919 Eh
Thermal correction to Gibbs Free Energy 0.375895 Eh
Sum of electronic and zero-point Energies -960.904245 Eh
Sum of electronic and thermal Energies -960.881549 Eh
Sum of electronic and thermal Enthalpies -960.880605 Eh
Sum of electronic and thermal Free Energies -960.955629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4293 1.8169 2.2840 3.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0683 -144.4787 -133.0026 -4.1597 5.0645 6.0100

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