GENERAL INFO

Title: 000056445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36475
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: -1178.53052523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5466 0.3758 0.8651 1.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3419 -154.3315 -150.5553 -7.8732 4.1254 -4.8768

JOB |

Energies

Energy Value Units
SCF Done: -1178.53055799 Eh
Zero-point correction 0.289710 Eh
Thermal correction to Energy 0.311192 Eh
Thermal correction to Enthalpy 0.312136 Eh
Thermal correction to Gibbs Free Energy 0.236112 Eh
Sum of electronic and zero-point Energies -1178.240848 Eh
Sum of electronic and thermal Energies -1178.219366 Eh
Sum of electronic and thermal Enthalpies -1178.218422 Eh
Sum of electronic and thermal Free Energies -1178.294446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5682 -0.7994 -0.4761 1.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8645 -157.6201 -145.6230 5.3212 -9.8916 -0.8177

Report data Creative Commons License
This HTML file Creative Commons License