GENERAL INFO

Title: 000054172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34935
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: -998.461166089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0726 -3.7156 2.9791 4.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1569 -121.0439 -134.4763 -24.7424 13.1901 -5.3387

JOB |

Energies

Energy Value Units
SCF Done: -998.461137964 Eh
Zero-point correction 0.426851 Eh
Thermal correction to Energy 0.451423 Eh
Thermal correction to Enthalpy 0.452368 Eh
Thermal correction to Gibbs Free Energy 0.368233 Eh
Sum of electronic and zero-point Energies -998.034287 Eh
Sum of electronic and thermal Energies -998.009714 Eh
Sum of electronic and thermal Enthalpies -998.008770 Eh
Sum of electronic and thermal Free Energies -998.092905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3344 4.7491 0.1523 4.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7480 -125.0226 -133.3422 27.0684 7.8113 6.8129

Report data Creative Commons License
This HTML file Creative Commons License