GENERAL INFO

Title: 000203160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120902
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: -1111.71319577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9676 0.9603 -0.2643 1.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1143 -148.8552 -151.6893 11.1664 -8.8007 5.9720

JOB |

Energies

Energy Value Units
SCF Done: -1111.71319816 Eh
Zero-point correction 0.436907 Eh
Thermal correction to Energy 0.463839 Eh
Thermal correction to Enthalpy 0.464783 Eh
Thermal correction to Gibbs Free Energy 0.374591 Eh
Sum of electronic and zero-point Energies -1111.276291 Eh
Sum of electronic and thermal Energies -1111.249360 Eh
Sum of electronic and thermal Enthalpies -1111.248415 Eh
Sum of electronic and thermal Free Energies -1111.338607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9401 -0.8781 0.5231 1.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0048 -156.4544 -144.6264 13.9431 -0.1718 -0.7330

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