GENERAL INFO

Title: 000218485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO5
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: -1129.12174146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7147 0.4700 -0.5060 5.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8054 -141.2684 -141.5671 -2.5907 -5.3298 -5.5410

JOB |

Energies

Energy Value Units
SCF Done: -1129.12175641 Eh
Zero-point correction 0.381946 Eh
Thermal correction to Energy 0.406206 Eh
Thermal correction to Enthalpy 0.407151 Eh
Thermal correction to Gibbs Free Energy 0.326068 Eh
Sum of electronic and zero-point Energies -1128.739811 Eh
Sum of electronic and thermal Energies -1128.715550 Eh
Sum of electronic and thermal Enthalpies -1128.714606 Eh
Sum of electronic and thermal Free Energies -1128.795689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7528 -0.1854 -0.1101 5.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7851 -141.3915 -141.9342 -4.1648 3.1465 5.4834

Report data Creative Commons License
This HTML file Creative Commons License