GENERAL INFO

Title: 000059069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 O 5
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: -1186.78655308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1330 2.2096 2.2542 3.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9552 -151.4412 -149.2805 11.6292 6.0621 -1.3807

JOB |

Energies

Energy Value Units
SCF Done: -1186.78654980 Eh
Zero-point correction 0.443722 Eh
Thermal correction to Energy 0.470331 Eh
Thermal correction to Enthalpy 0.471275 Eh
Thermal correction to Gibbs Free Energy 0.380396 Eh
Sum of electronic and zero-point Energies -1186.342828 Eh
Sum of electronic and thermal Energies -1186.316219 Eh
Sum of electronic and thermal Enthalpies -1186.315275 Eh
Sum of electronic and thermal Free Energies -1186.406153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1404 2.1846 2.2717 3.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1150 -151.7223 -149.3703 11.2714 5.9386 -1.4994

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