GENERAL INFO

Title: 000094701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 31 N 3 O 4
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: -1130.15839803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8178 -1.8837 1.1814 4.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6325 -139.7427 -145.9252 8.6572 10.0679 -6.4792

JOB |

Energies

Energy Value Units
SCF Done: -1130.15838823 Eh
Zero-point correction 0.471419 Eh
Thermal correction to Energy 0.499232 Eh
Thermal correction to Enthalpy 0.500176 Eh
Thermal correction to Gibbs Free Energy 0.411357 Eh
Sum of electronic and zero-point Energies -1129.686969 Eh
Sum of electronic and thermal Energies -1129.659156 Eh
Sum of electronic and thermal Enthalpies -1129.658212 Eh
Sum of electronic and thermal Free Energies -1129.747031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9583 1.4666 1.3029 4.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8825 -142.3128 -145.6132 10.2815 -9.4430 7.4815

Report data Creative Commons License
This HTML file Creative Commons License