GENERAL INFO

Title: 000086789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -781.514331898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0714 2.5285 -1.0051 7.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9925 -89.2539 -97.8525 8.3284 -3.4094 3.6130

JOB |

Energies

Energy Value Units
SCF Done: -781.514333994 Eh
Zero-point correction 0.222207 Eh
Thermal correction to Energy 0.238732 Eh
Thermal correction to Enthalpy 0.239676 Eh
Thermal correction to Gibbs Free Energy 0.177186 Eh
Sum of electronic and zero-point Energies -781.292127 Eh
Sum of electronic and thermal Energies -781.275602 Eh
Sum of electronic and thermal Enthalpies -781.274658 Eh
Sum of electronic and thermal Free Energies -781.337148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9049 3.1181 -0.1006 7.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4419 -93.9830 -93.8709 -8.9029 0.4837 -5.5716

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