GENERAL INFO

Title: 000188699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 O 5
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: -1170.78944278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5512 0.9768 -5.0256 5.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6282 -143.4800 -165.0638 4.5540 9.0672 2.2866

JOB |

Energies

Energy Value Units
SCF Done: -1170.78940425 Eh
Zero-point correction 0.452030 Eh
Thermal correction to Energy 0.477821 Eh
Thermal correction to Enthalpy 0.478765 Eh
Thermal correction to Gibbs Free Energy 0.394211 Eh
Sum of electronic and zero-point Energies -1170.337374 Eh
Sum of electronic and thermal Energies -1170.311583 Eh
Sum of electronic and thermal Enthalpies -1170.310639 Eh
Sum of electronic and thermal Free Energies -1170.395193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5551 0.3971 -4.4629 5.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4494 -143.7329 -160.4018 5.2543 10.2815 1.4696

Report data Creative Commons License
This HTML file Creative Commons License