GENERAL INFO

Title: 000296907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189384
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: -895.696156354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6827 -0.4159 0.2123 5.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2073 -113.3809 -107.8028 8.6920 -5.6424 2.0325

JOB |

Energies

Energy Value Units
SCF Done: -895.696164387 Eh
Zero-point correction 0.242635 Eh
Thermal correction to Energy 0.258893 Eh
Thermal correction to Enthalpy 0.259838 Eh
Thermal correction to Gibbs Free Energy 0.195393 Eh
Sum of electronic and zero-point Energies -895.453530 Eh
Sum of electronic and thermal Energies -895.437271 Eh
Sum of electronic and thermal Enthalpies -895.436327 Eh
Sum of electronic and thermal Free Energies -895.500771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6700 -0.5616 0.2322 5.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9008 -113.6936 -107.0174 9.5971 -2.2110 -0.1225

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