GENERAL INFO

Title: 000191321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1399.11180088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8838 -0.9931 -2.6955 3.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1972 -178.4281 -190.8864 15.0204 -1.2170 0.3025

JOB |

Energies

Energy Value Units
SCF Done: -1399.11177759 Eh
Zero-point correction 0.494161 Eh
Thermal correction to Energy 0.521158 Eh
Thermal correction to Enthalpy 0.522102 Eh
Thermal correction to Gibbs Free Energy 0.438738 Eh
Sum of electronic and zero-point Energies -1398.617617 Eh
Sum of electronic and thermal Energies -1398.590619 Eh
Sum of electronic and thermal Enthalpies -1398.589675 Eh
Sum of electronic and thermal Free Energies -1398.673040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8440 -0.9754 2.7146 3.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3853 -178.1264 -190.3906 -15.2698 -0.5148 -0.7758

Report data Creative Commons License
This HTML file Creative Commons License