GENERAL INFO

Title: 000042453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -971.806562635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9986 -4.0196 2.6746 5.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1612 -124.2160 -115.4622 19.4970 0.6243 8.3219

JOB |

Energies

Energy Value Units
SCF Done: -971.806597801 Eh
Zero-point correction 0.254348 Eh
Thermal correction to Energy 0.272197 Eh
Thermal correction to Enthalpy 0.273142 Eh
Thermal correction to Gibbs Free Energy 0.206488 Eh
Sum of electronic and zero-point Energies -971.552250 Eh
Sum of electronic and thermal Energies -971.534400 Eh
Sum of electronic and thermal Enthalpies -971.533456 Eh
Sum of electronic and thermal Free Energies -971.600110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6912 -3.9711 2.0713 5.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1284 -120.9161 -114.1445 19.6523 2.6136 6.1439

Report data Creative Commons License
This HTML file Creative Commons License