GENERAL INFO

Title: 000034388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 N 2 O 5
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: -1216.41140834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4360 -6.0621 0.1362 6.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2956 -157.4335 -150.5208 -9.4751 -9.5031 -1.8330

JOB |

Energies

Energy Value Units
SCF Done: -1216.41136552 Eh
Zero-point correction 0.290310 Eh
Thermal correction to Energy 0.312741 Eh
Thermal correction to Enthalpy 0.313686 Eh
Thermal correction to Gibbs Free Energy 0.235390 Eh
Sum of electronic and zero-point Energies -1216.121056 Eh
Sum of electronic and thermal Energies -1216.098624 Eh
Sum of electronic and thermal Enthalpies -1216.097680 Eh
Sum of electronic and thermal Free Energies -1216.175976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7768 -5.9719 0.0937 6.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9705 -155.3940 -150.4655 -14.4637 -9.9516 -0.9696

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