GENERAL INFO

Title: 000056443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 2 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: -1142.62877440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7925 -5.6840 -2.9707 6.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2034 -157.1195 -148.4324 -14.9238 -18.1193 -0.2913

JOB |

Energies

Energy Value Units
SCF Done: -1142.62880230 Eh
Zero-point correction 0.311738 Eh
Thermal correction to Energy 0.333927 Eh
Thermal correction to Enthalpy 0.334871 Eh
Thermal correction to Gibbs Free Energy 0.258104 Eh
Sum of electronic and zero-point Energies -1142.317065 Eh
Sum of electronic and thermal Energies -1142.294875 Eh
Sum of electronic and thermal Enthalpies -1142.293931 Eh
Sum of electronic and thermal Free Energies -1142.370698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6353 -5.7804 2.8188 6.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0168 -158.2536 -148.6799 13.0941 -16.9526 0.7925

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