GENERAL INFO

Title: 000247277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19NO6
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: -1392.22675692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2434 2.8760 0.6265 3.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0789 -150.6537 -167.4980 2.9660 4.3540 10.0611

JOB |

Energies

Energy Value Units
SCF Done: -1392.22677612 Eh
Zero-point correction 0.370426 Eh
Thermal correction to Energy 0.397469 Eh
Thermal correction to Enthalpy 0.398414 Eh
Thermal correction to Gibbs Free Energy 0.307284 Eh
Sum of electronic and zero-point Energies -1391.856351 Eh
Sum of electronic and thermal Energies -1391.829307 Eh
Sum of electronic and thermal Enthalpies -1391.828363 Eh
Sum of electronic and thermal Free Energies -1391.919492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1234 -2.9500 0.4962 3.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3454 -145.9621 -172.2001 -4.5657 -1.4293 1.5793

Report data Creative Commons License
This HTML file Creative Commons License