GENERAL INFO

Title: 000298745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187256
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: -895.708807757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6622 0.9530 1.7356 8.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7228 -106.9892 -104.5448 -5.2606 11.5385 -1.2812

JOB |

Energies

Energy Value Units
SCF Done: -895.708789424 Eh
Zero-point correction 0.242531 Eh
Thermal correction to Energy 0.259515 Eh
Thermal correction to Enthalpy 0.260459 Eh
Thermal correction to Gibbs Free Energy 0.194490 Eh
Sum of electronic and zero-point Energies -895.466258 Eh
Sum of electronic and thermal Energies -895.449275 Eh
Sum of electronic and thermal Enthalpies -895.448331 Eh
Sum of electronic and thermal Free Energies -895.514299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6731 -1.2508 -1.4698 8.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9652 -107.3280 -104.5362 3.4524 -12.4073 -0.7587

Report data Creative Commons License
This HTML file Creative Commons License