GENERAL INFO

Title: 000249166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O5
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: -1178.33868467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0250 1.6500 -1.0291 2.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2803 -152.3344 -144.7400 -3.0160 -0.5367 -4.4136

JOB |

Energies

Energy Value Units
SCF Done: -1178.33865477 Eh
Zero-point correction 0.281581 Eh
Thermal correction to Energy 0.303659 Eh
Thermal correction to Enthalpy 0.304603 Eh
Thermal correction to Gibbs Free Energy 0.226287 Eh
Sum of electronic and zero-point Energies -1178.057074 Eh
Sum of electronic and thermal Energies -1178.034996 Eh
Sum of electronic and thermal Enthalpies -1178.034052 Eh
Sum of electronic and thermal Free Energies -1178.112368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9107 0.8299 -1.8213 2.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9322 -154.2490 -143.2315 -0.9505 0.8370 2.2520

Report data Creative Commons License
This HTML file Creative Commons License