GENERAL INFO

Title: 000190155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 1 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: -1124.08472260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1604 -3.8326 0.9239 3.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8207 -148.7908 -150.2937 -13.8769 7.4768 -1.7734

JOB |

Energies

Energy Value Units
SCF Done: -1124.08491145 Eh
Zero-point correction 0.280341 Eh
Thermal correction to Energy 0.299187 Eh
Thermal correction to Enthalpy 0.300131 Eh
Thermal correction to Gibbs Free Energy 0.233781 Eh
Sum of electronic and zero-point Energies -1123.804571 Eh
Sum of electronic and thermal Energies -1123.785724 Eh
Sum of electronic and thermal Enthalpies -1123.784780 Eh
Sum of electronic and thermal Free Energies -1123.851131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1985 -3.8326 -0.9177 3.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9803 -151.5890 -149.8498 8.6838 8.7412 1.2556

Report data Creative Commons License
This HTML file Creative Commons License