GENERAL INFO

Title: 000206984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O5
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: -1217.62875909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1348 -5.6170 2.0130 5.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1588 -158.8220 -151.3182 -15.3541 -5.9665 -0.5707

JOB |

Energies

Energy Value Units
SCF Done: -1217.62876330 Eh
Zero-point correction 0.313193 Eh
Thermal correction to Energy 0.336273 Eh
Thermal correction to Enthalpy 0.337217 Eh
Thermal correction to Gibbs Free Energy 0.256975 Eh
Sum of electronic and zero-point Energies -1217.315570 Eh
Sum of electronic and thermal Energies -1217.292491 Eh
Sum of electronic and thermal Enthalpies -1217.291546 Eh
Sum of electronic and thermal Free Energies -1217.371788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4830 -4.6735 -3.6811 5.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8636 -155.8520 -151.9707 19.7740 1.9537 -0.8751

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