GENERAL INFO

Title: 000229240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO6
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: -1205.41855114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4889 -1.3890 -3.3022 5.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6058 -145.4708 -151.1781 7.9397 1.8663 1.2180

JOB |

Energies

Energy Value Units
SCF Done: -1205.41852846 Eh
Zero-point correction 0.403708 Eh
Thermal correction to Energy 0.430988 Eh
Thermal correction to Enthalpy 0.431933 Eh
Thermal correction to Gibbs Free Energy 0.341290 Eh
Sum of electronic and zero-point Energies -1205.014820 Eh
Sum of electronic and thermal Energies -1204.987540 Eh
Sum of electronic and thermal Enthalpies -1204.986596 Eh
Sum of electronic and thermal Free Energies -1205.077238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5859 -0.5282 -3.4167 5.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5624 -146.7685 -150.4345 9.0632 3.8127 2.0213

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