GENERAL INFO

Title: 000233768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO6
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: -1167.49419246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4632 -0.1639 3.9064 4.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7454 -162.7879 -138.8798 1.5379 3.6801 -0.6355

JOB |

Energies

Energy Value Units
SCF Done: -1167.49394770 Eh
Zero-point correction 0.401655 Eh
Thermal correction to Energy 0.427105 Eh
Thermal correction to Enthalpy 0.428049 Eh
Thermal correction to Gibbs Free Energy 0.344175 Eh
Sum of electronic and zero-point Energies -1167.092293 Eh
Sum of electronic and thermal Energies -1167.066843 Eh
Sum of electronic and thermal Enthalpies -1167.065898 Eh
Sum of electronic and thermal Free Energies -1167.149773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3862 -0.1341 3.9552 4.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1321 -162.7127 -138.9771 1.7465 -2.6425 -1.2645

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