GENERAL INFO

Title: 000093887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 31 N 1 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: -945.617448300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6741 -3.8266 -0.4425 4.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8377 -127.8502 -132.9340 12.6287 2.3643 4.4765

JOB |

Energies

Energy Value Units
SCF Done: -945.617404479 Eh
Zero-point correction 0.456254 Eh
Thermal correction to Energy 0.481468 Eh
Thermal correction to Enthalpy 0.482412 Eh
Thermal correction to Gibbs Free Energy 0.395675 Eh
Sum of electronic and zero-point Energies -945.161151 Eh
Sum of electronic and thermal Energies -945.135936 Eh
Sum of electronic and thermal Enthalpies -945.134992 Eh
Sum of electronic and thermal Free Energies -945.221730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6714 3.8472 -0.2186 4.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2758 -127.3856 -133.4301 13.4093 -1.7171 -4.2361

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