GENERAL INFO

Title: 000119554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90179
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: -1124.08671823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8875 2.6343 0.0879 6.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7036 -121.6368 -152.4574 -31.7424 4.5494 0.8166

JOB |

Energies

Energy Value Units
SCF Done: -1124.08671975 Eh
Zero-point correction 0.279922 Eh
Thermal correction to Energy 0.299115 Eh
Thermal correction to Enthalpy 0.300059 Eh
Thermal correction to Gibbs Free Energy 0.231964 Eh
Sum of electronic and zero-point Energies -1123.806797 Eh
Sum of electronic and thermal Energies -1123.787604 Eh
Sum of electronic and thermal Enthalpies -1123.786660 Eh
Sum of electronic and thermal Free Energies -1123.854755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8684 2.6769 -0.0848 6.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8110 -121.5697 -152.4462 31.4681 4.7521 -0.6412

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