GENERAL INFO

Title: 000019572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15557
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: -998.475849092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3956 2.5311 -0.0142 4.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3199 -130.3324 -132.4906 -8.1025 -1.6424 5.9054

JOB |

Energies

Energy Value Units
SCF Done: -998.475771749 Eh
Zero-point correction 0.427192 Eh
Thermal correction to Energy 0.452700 Eh
Thermal correction to Enthalpy 0.453644 Eh
Thermal correction to Gibbs Free Energy 0.367515 Eh
Sum of electronic and zero-point Energies -998.048580 Eh
Sum of electronic and thermal Energies -998.023072 Eh
Sum of electronic and thermal Enthalpies -998.022127 Eh
Sum of electronic and thermal Free Energies -998.108256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4440 -2.3290 0.8067 4.2351

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0127 -126.7086 -136.4466 8.3876 -3.2625 3.9628

Report data Creative Commons License
This HTML file Creative Commons License