GENERAL INFO

Title: 000220381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23NO6
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: -1166.18082431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2722 2.7050 1.5697 3.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7034 -139.3515 -144.1784 -8.8047 -3.4189 -5.6821

JOB |

Energies

Energy Value Units
SCF Done: -1166.18090853 Eh
Zero-point correction 0.377299 Eh
Thermal correction to Energy 0.403120 Eh
Thermal correction to Enthalpy 0.404064 Eh
Thermal correction to Gibbs Free Energy 0.318289 Eh
Sum of electronic and zero-point Energies -1165.803610 Eh
Sum of electronic and thermal Energies -1165.777789 Eh
Sum of electronic and thermal Enthalpies -1165.776845 Eh
Sum of electronic and thermal Free Energies -1165.862619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0579 -2.4641 1.6325 3.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1795 -133.7841 -143.8159 -12.5315 7.5949 3.1204

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