GENERAL INFO

Title: 000259686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO4
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: -970.666135629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0855 0.3489 -0.2526 6.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8146 -92.9228 -128.9340 8.9921 0.7307 3.0755

JOB |

Energies

Energy Value Units
SCF Done: -970.666121006 Eh
Zero-point correction 0.233030 Eh
Thermal correction to Energy 0.250150 Eh
Thermal correction to Enthalpy 0.251094 Eh
Thermal correction to Gibbs Free Energy 0.187791 Eh
Sum of electronic and zero-point Energies -970.433091 Eh
Sum of electronic and thermal Energies -970.415971 Eh
Sum of electronic and thermal Enthalpies -970.415027 Eh
Sum of electronic and thermal Free Energies -970.478330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0838 -0.4453 -0.1137 6.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6141 -93.0143 -129.1541 9.3763 -0.5242 0.2826

Report data Creative Commons License
This HTML file Creative Commons License