GENERAL INFO

Title: 000034428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1178.37826899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7140 -5.2666 -2.2890 5.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5214 -150.9749 -144.0096 -10.5275 11.7494 1.8943

JOB |

Energies

Energy Value Units
SCF Done: -1178.37830279 Eh
Zero-point correction 0.285409 Eh
Thermal correction to Energy 0.306975 Eh
Thermal correction to Enthalpy 0.307920 Eh
Thermal correction to Gibbs Free Energy 0.232083 Eh
Sum of electronic and zero-point Energies -1178.092894 Eh
Sum of electronic and thermal Energies -1178.071327 Eh
Sum of electronic and thermal Enthalpies -1178.070383 Eh
Sum of electronic and thermal Free Energies -1178.146219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4184 -4.5779 -3.5149 5.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1902 -149.4273 -144.1093 -16.1824 6.8846 0.3561

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