GENERAL INFO

Title: 000105557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: -1201.73714163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4794 -2.3864 -0.1606 5.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3785 -154.0495 -144.5946 -5.2917 -10.2611 6.1223

JOB |

Energies

Energy Value Units
SCF Done: -1201.73708570 Eh
Zero-point correction 0.325610 Eh
Thermal correction to Energy 0.349488 Eh
Thermal correction to Enthalpy 0.350432 Eh
Thermal correction to Gibbs Free Energy 0.268885 Eh
Sum of electronic and zero-point Energies -1201.411475 Eh
Sum of electronic and thermal Energies -1201.387598 Eh
Sum of electronic and thermal Enthalpies -1201.386654 Eh
Sum of electronic and thermal Free Energies -1201.468200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4273 2.4328 -0.5145 5.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3691 -155.6557 -143.2940 -3.1937 10.9135 -4.3284

Report data Creative Commons License
This HTML file Creative Commons License