GENERAL INFO

Title: 000093864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -857.797665088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5559 7.7827 0.0019 8.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8015 -112.1475 -106.2403 -19.0949 -0.0006 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -857.797669291 Eh
Zero-point correction 0.237442 Eh
Thermal correction to Energy 0.254317 Eh
Thermal correction to Enthalpy 0.255261 Eh
Thermal correction to Gibbs Free Energy 0.191587 Eh
Sum of electronic and zero-point Energies -857.560227 Eh
Sum of electronic and thermal Energies -857.543353 Eh
Sum of electronic and thermal Enthalpies -857.542408 Eh
Sum of electronic and thermal Free Energies -857.606082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4759 -7.8188 0.0019 8.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3957 -112.3487 -106.2402 -19.8434 0.0014 0.0030

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