GENERAL INFO

Title: 000196804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 23 N 3 O 4
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: -1505.93150093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6185 1.4500 -0.5503 4.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5876 -158.6308 -205.6289 8.7648 -2.0416 -6.9457

JOB |

Energies

Energy Value Units
SCF Done: -1505.93144212 Eh
Zero-point correction 0.446683 Eh
Thermal correction to Energy 0.473461 Eh
Thermal correction to Enthalpy 0.474405 Eh
Thermal correction to Gibbs Free Energy 0.392567 Eh
Sum of electronic and zero-point Energies -1505.484759 Eh
Sum of electronic and thermal Energies -1505.457981 Eh
Sum of electronic and thermal Enthalpies -1505.457037 Eh
Sum of electronic and thermal Free Energies -1505.538875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4737 -1.9109 -0.2744 4.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5767 -160.5318 -206.2737 14.1521 1.3920 3.5918

Report data Creative Commons License
This HTML file Creative Commons License