GENERAL INFO

Title: 000243120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO4
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: -1014.79294940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6654 3.4693 3.3788 4.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9012 -115.5279 -129.8050 -7.7901 3.6628 2.1282

JOB |

Energies

Energy Value Units
SCF Done: -1014.79290346 Eh
Zero-point correction 0.348606 Eh
Thermal correction to Energy 0.370619 Eh
Thermal correction to Enthalpy 0.371563 Eh
Thermal correction to Gibbs Free Energy 0.295058 Eh
Sum of electronic and zero-point Energies -1014.444298 Eh
Sum of electronic and thermal Energies -1014.422285 Eh
Sum of electronic and thermal Enthalpies -1014.421341 Eh
Sum of electronic and thermal Free Energies -1014.497846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4941 -3.2364 -3.6292 4.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6847 -114.8652 -129.9866 7.9100 -4.1265 2.0858

Report data Creative Commons License
This HTML file Creative Commons License