GENERAL INFO

Title: 000273224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO5
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: -1092.27726372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1338 0.5460 -0.8445 1.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4216 -126.3283 -136.7194 -2.1895 -4.7103 -3.3249

JOB |

Energies

Energy Value Units
SCF Done: -1092.27726432 Eh
Zero-point correction 0.396241 Eh
Thermal correction to Energy 0.422094 Eh
Thermal correction to Enthalpy 0.423038 Eh
Thermal correction to Gibbs Free Energy 0.332391 Eh
Sum of electronic and zero-point Energies -1091.881023 Eh
Sum of electronic and thermal Energies -1091.855170 Eh
Sum of electronic and thermal Enthalpies -1091.854226 Eh
Sum of electronic and thermal Free Energies -1091.944873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0569 -0.9525 0.3449 1.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6113 -125.9725 -137.8801 -2.0005 2.1019 3.2991

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