GENERAL INFO

Title: 000283087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27NO4
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: -1018.33683140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0590 2.5696 1.1610 2.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9244 -137.4280 -134.1045 -0.2952 -1.3934 -6.7698

JOB |

Energies

Energy Value Units
SCF Done: -1018.33677045 Eh
Zero-point correction 0.420113 Eh
Thermal correction to Energy 0.441805 Eh
Thermal correction to Enthalpy 0.442749 Eh
Thermal correction to Gibbs Free Energy 0.368283 Eh
Sum of electronic and zero-point Energies -1017.916658 Eh
Sum of electronic and thermal Energies -1017.894965 Eh
Sum of electronic and thermal Enthalpies -1017.894021 Eh
Sum of electronic and thermal Free Energies -1017.968487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7188 2.4995 1.0895 2.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1455 -137.3170 -133.8992 5.4144 0.9626 -6.9135

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