GENERAL INFO

Title: 000264335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO4
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: -1052.83312262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2616 3.2223 1.4602 3.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1973 -138.7841 -125.1705 2.7914 0.2292 2.6161

JOB |

Energies

Energy Value Units
SCF Done: -1052.83305504 Eh
Zero-point correction 0.354409 Eh
Thermal correction to Energy 0.376418 Eh
Thermal correction to Enthalpy 0.377362 Eh
Thermal correction to Gibbs Free Energy 0.300975 Eh
Sum of electronic and zero-point Energies -1052.478646 Eh
Sum of electronic and thermal Energies -1052.456637 Eh
Sum of electronic and thermal Enthalpies -1052.455693 Eh
Sum of electronic and thermal Free Energies -1052.532080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4391 0.6130 3.4148 3.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4422 -131.9934 -132.8881 0.8972 1.6514 -7.2904

Report data Creative Commons License
This HTML file Creative Commons License