GENERAL INFO

Title: 000224071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17NO4
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: -1202.54152993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8841 3.9962 -0.8081 7.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8875 -147.8266 -153.7648 -22.7947 11.0555 -5.4875

JOB |

Energies

Energy Value Units
SCF Done: -1202.54149842 Eh
Zero-point correction 0.332889 Eh
Thermal correction to Energy 0.356096 Eh
Thermal correction to Enthalpy 0.357040 Eh
Thermal correction to Gibbs Free Energy 0.279128 Eh
Sum of electronic and zero-point Energies -1202.208610 Eh
Sum of electronic and thermal Energies -1202.185402 Eh
Sum of electronic and thermal Enthalpies -1202.184458 Eh
Sum of electronic and thermal Free Energies -1202.262370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0018 5.0587 -0.7955 7.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4790 -154.4740 -156.3899 26.9354 2.8419 3.5651

Report data Creative Commons License
This HTML file Creative Commons License