GENERAL INFO

Title: 000194565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115391
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: -781.661483213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4811 -0.3938 -1.4442 5.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4362 -81.7806 -102.2559 3.3501 -3.2467 3.8935

JOB |

Energies

Energy Value Units
SCF Done: -781.661470041 Eh
Zero-point correction 0.223818 Eh
Thermal correction to Energy 0.240380 Eh
Thermal correction to Enthalpy 0.241325 Eh
Thermal correction to Gibbs Free Energy 0.179161 Eh
Sum of electronic and zero-point Energies -781.437652 Eh
Sum of electronic and thermal Energies -781.421090 Eh
Sum of electronic and thermal Enthalpies -781.420145 Eh
Sum of electronic and thermal Free Energies -781.482309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4997 -0.6100 -1.2906 5.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9693 -81.5882 -101.9136 3.4079 -3.9794 3.5079

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