GENERAL INFO

Title: 000039190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 O 3
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: -998.480970516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1748 -2.9927 -2.7546 4.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6947 -133.3590 -130.3262 4.5748 1.6578 2.7742

JOB |

Energies

Energy Value Units
SCF Done: -998.480989348 Eh
Zero-point correction 0.426833 Eh
Thermal correction to Energy 0.451968 Eh
Thermal correction to Enthalpy 0.452912 Eh
Thermal correction to Gibbs Free Energy 0.369610 Eh
Sum of electronic and zero-point Energies -998.054156 Eh
Sum of electronic and thermal Energies -998.029021 Eh
Sum of electronic and thermal Enthalpies -998.028077 Eh
Sum of electronic and thermal Free Energies -998.111379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6227 -4.1744 0.3393 4.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8110 -130.6721 -135.0447 3.5707 0.2438 3.0492

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