GENERAL INFO

Title: 000039220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26449
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: -998.481439376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0190 -0.3285 0.9528 1.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7447 -125.7671 -134.9599 7.2220 7.2456 4.5302

JOB |

Energies

Energy Value Units
SCF Done: -998.481355721 Eh
Zero-point correction 0.426658 Eh
Thermal correction to Energy 0.451154 Eh
Thermal correction to Enthalpy 0.452098 Eh
Thermal correction to Gibbs Free Energy 0.369367 Eh
Sum of electronic and zero-point Energies -998.054697 Eh
Sum of electronic and thermal Energies -998.030202 Eh
Sum of electronic and thermal Enthalpies -998.029257 Eh
Sum of electronic and thermal Free Energies -998.111989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0177 0.1535 0.9960 1.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1838 -125.0080 -136.4876 8.1488 -5.6789 -2.5586

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