GENERAL INFO

Title: 000158883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 N 1 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: -969.561859934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7466 -3.7373 0.0004 6.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9427 -109.1593 -122.7293 17.9602 -0.0013 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -969.561849391 Eh
Zero-point correction 0.213314 Eh
Thermal correction to Energy 0.227862 Eh
Thermal correction to Enthalpy 0.228806 Eh
Thermal correction to Gibbs Free Energy 0.172393 Eh
Sum of electronic and zero-point Energies -969.348535 Eh
Sum of electronic and thermal Energies -969.333987 Eh
Sum of electronic and thermal Enthalpies -969.333043 Eh
Sum of electronic and thermal Free Energies -969.389457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5632 -3.9593 0.0004 6.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2988 -111.0128 -122.7295 17.9323 -0.0006 0.0000

Report data Creative Commons License
This HTML file Creative Commons License