GENERAL INFO

Title: 000126699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -894.514412934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1681 -7.2376 -0.0161 7.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6407 -111.2732 -116.3531 8.3354 -5.1306 1.9417

JOB |

Energies

Energy Value Units
SCF Done: -894.514410979 Eh
Zero-point correction 0.221095 Eh
Thermal correction to Energy 0.236893 Eh
Thermal correction to Enthalpy 0.237837 Eh
Thermal correction to Gibbs Free Energy 0.178233 Eh
Sum of electronic and zero-point Energies -894.293316 Eh
Sum of electronic and thermal Energies -894.277518 Eh
Sum of electronic and thermal Enthalpies -894.276574 Eh
Sum of electronic and thermal Free Energies -894.336178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1761 -7.2318 0.2814 7.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8761 -110.2666 -116.2385 7.4509 -6.1905 1.5143

Report data Creative Commons License
This HTML file Creative Commons License