GENERAL INFO

Title: 000215365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127434
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: -1018.26830470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1231 -2.6637 -1.7095 3.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6738 -125.7829 -134.0865 -0.3249 4.1349 -9.9211

JOB |

Energies

Energy Value Units
SCF Done: -1018.26821567 Eh
Zero-point correction 0.412627 Eh
Thermal correction to Energy 0.437178 Eh
Thermal correction to Enthalpy 0.438122 Eh
Thermal correction to Gibbs Free Energy 0.357069 Eh
Sum of electronic and zero-point Energies -1017.855589 Eh
Sum of electronic and thermal Energies -1017.831037 Eh
Sum of electronic and thermal Enthalpies -1017.830093 Eh
Sum of electronic and thermal Free Energies -1017.911147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3043 -2.2053 2.2530 3.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5637 -121.1440 -139.0948 1.8086 2.7958 7.3640

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