GENERAL INFO

Title: 000037992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 5
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: -1093.42370224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4291 -0.3190 1.7111 2.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1324 -137.7118 -137.2835 7.8270 8.5988 -1.6708

JOB |

Energies

Energy Value Units
SCF Done: -1093.42369818 Eh
Zero-point correction 0.416745 Eh
Thermal correction to Energy 0.443665 Eh
Thermal correction to Enthalpy 0.444609 Eh
Thermal correction to Gibbs Free Energy 0.356138 Eh
Sum of electronic and zero-point Energies -1093.006953 Eh
Sum of electronic and thermal Energies -1092.980033 Eh
Sum of electronic and thermal Enthalpies -1092.979089 Eh
Sum of electronic and thermal Free Energies -1093.067560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3814 0.2077 1.7667 2.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9022 -138.1205 -137.9998 7.8775 -8.0458 1.8400

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