GENERAL INFO

Title: 000285574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO5
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: -968.507373683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9604 -0.8755 1.8291 6.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1907 -122.3185 -112.2302 -14.1237 -1.6140 2.5472

JOB |

Energies

Energy Value Units
SCF Done: -968.507364443 Eh
Zero-point correction 0.202422 Eh
Thermal correction to Energy 0.219037 Eh
Thermal correction to Enthalpy 0.219981 Eh
Thermal correction to Gibbs Free Energy 0.155843 Eh
Sum of electronic and zero-point Energies -968.304942 Eh
Sum of electronic and thermal Energies -968.288328 Eh
Sum of electronic and thermal Enthalpies -968.287384 Eh
Sum of electronic and thermal Free Energies -968.351521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1708 0.7210 1.0173 6.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8102 -120.4977 -112.7058 -12.8748 5.2201 0.6646

Report data Creative Commons License
This HTML file Creative Commons License