GENERAL INFO

Title: 000268283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO4
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: -895.828606406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4438 -1.8110 1.6145 2.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5327 -107.8894 -106.4119 -0.1715 -11.5861 2.3905

JOB |

Energies

Energy Value Units
SCF Done: -895.828608160 Eh
Zero-point correction 0.243154 Eh
Thermal correction to Energy 0.260419 Eh
Thermal correction to Enthalpy 0.261363 Eh
Thermal correction to Gibbs Free Energy 0.196185 Eh
Sum of electronic and zero-point Energies -895.585455 Eh
Sum of electronic and thermal Energies -895.568189 Eh
Sum of electronic and thermal Enthalpies -895.567245 Eh
Sum of electronic and thermal Free Energies -895.632423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6768 1.8353 1.5018 2.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6743 -108.2252 -108.1740 0.8549 12.4905 -3.2266

Report data Creative Commons License
This HTML file Creative Commons License