GENERAL INFO

Title: 000299561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187968
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: -1217.75176461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0230 4.5691 4.2330 8.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4257 -144.8373 -156.5410 11.6094 3.3500 -7.8706

JOB |

Energies

Energy Value Units
SCF Done: -1217.75182049 Eh
Zero-point correction 0.315298 Eh
Thermal correction to Energy 0.337471 Eh
Thermal correction to Enthalpy 0.338415 Eh
Thermal correction to Gibbs Free Energy 0.262667 Eh
Sum of electronic and zero-point Energies -1217.436523 Eh
Sum of electronic and thermal Energies -1217.414349 Eh
Sum of electronic and thermal Enthalpies -1217.413405 Eh
Sum of electronic and thermal Free Energies -1217.489154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1521 1.2002 -6.0038 8.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0370 -140.5030 -160.5866 -9.5926 9.6627 -2.4977

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