GENERAL INFO

Title: 000154444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 1 O 6
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: -1354.08830685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2651 -2.1607 -3.3889 4.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8584 -155.7667 -158.0374 -0.8777 -5.2296 -13.1684

JOB |

Energies

Energy Value Units
SCF Done: -1354.08829842 Eh
Zero-point correction 0.359190 Eh
Thermal correction to Energy 0.387256 Eh
Thermal correction to Enthalpy 0.388200 Eh
Thermal correction to Gibbs Free Energy 0.296606 Eh
Sum of electronic and zero-point Energies -1353.729108 Eh
Sum of electronic and thermal Energies -1353.701043 Eh
Sum of electronic and thermal Enthalpies -1353.700099 Eh
Sum of electronic and thermal Free Energies -1353.791692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9786 -1.1239 4.3657 4.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2499 -147.0433 -164.4030 -1.9332 -10.8265 3.0680

Report data Creative Commons License
This HTML file Creative Commons License