GENERAL INFO

Title: 000006257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3787
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: -781.622531928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4020 -0.5736 5.2186 6.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1050 -75.2676 -99.3992 -8.2519 20.5957 2.4670

JOB |

Energies

Energy Value Units
SCF Done: -781.622535232 Eh
Zero-point correction 0.227499 Eh
Thermal correction to Energy 0.242402 Eh
Thermal correction to Enthalpy 0.243346 Eh
Thermal correction to Gibbs Free Energy 0.183092 Eh
Sum of electronic and zero-point Energies -781.395036 Eh
Sum of electronic and thermal Energies -781.380133 Eh
Sum of electronic and thermal Enthalpies -781.379189 Eh
Sum of electronic and thermal Free Energies -781.439443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4230 -0.5092 5.2116 6.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9030 -75.4960 -99.8745 -8.1144 20.9186 2.1038

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