GENERAL INFO

Title: 000045700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 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: -1131.46460824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4711 -2.9221 -0.3619 3.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2308 -127.2607 -145.4399 8.0578 1.6586 -4.2296

JOB |

Energies

Energy Value Units
SCF Done: -1131.46451226 Eh
Zero-point correction 0.425307 Eh
Thermal correction to Energy 0.450697 Eh
Thermal correction to Enthalpy 0.451641 Eh
Thermal correction to Gibbs Free Energy 0.367705 Eh
Sum of electronic and zero-point Energies -1131.039205 Eh
Sum of electronic and thermal Energies -1131.013815 Eh
Sum of electronic and thermal Enthalpies -1131.012871 Eh
Sum of electronic and thermal Free Energies -1131.096807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2283 2.0827 -0.1473 3.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8041 -132.3465 -145.5397 6.9906 0.7854 4.6978

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