GENERAL INFO

Title: 000073396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 6
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: -1167.49764081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9243 0.0039 -1.1199 2.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5778 -155.8941 -147.4613 7.1499 -6.0619 3.0476

JOB |

Energies

Energy Value Units
SCF Done: -1167.49771934 Eh
Zero-point correction 0.402543 Eh
Thermal correction to Energy 0.427574 Eh
Thermal correction to Enthalpy 0.428519 Eh
Thermal correction to Gibbs Free Energy 0.345629 Eh
Sum of electronic and zero-point Energies -1167.095177 Eh
Sum of electronic and thermal Energies -1167.070145 Eh
Sum of electronic and thermal Enthalpies -1167.069201 Eh
Sum of electronic and thermal Free Energies -1167.152090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9165 0.0241 -1.1333 2.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1022 -155.9133 -147.3524 7.2996 -6.0093 2.5647

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