GENERAL INFO

Title: 000135504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -743.573772789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7139 -0.6861 1.7094 1.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4075 -74.4611 -93.1353 -21.4671 1.4683 2.5183

JOB |

Energies

Energy Value Units
SCF Done: -743.573734997 Eh
Zero-point correction 0.218484 Eh
Thermal correction to Energy 0.234370 Eh
Thermal correction to Enthalpy 0.235314 Eh
Thermal correction to Gibbs Free Energy 0.174116 Eh
Sum of electronic and zero-point Energies -743.355251 Eh
Sum of electronic and thermal Energies -743.339365 Eh
Sum of electronic and thermal Enthalpies -743.338421 Eh
Sum of electronic and thermal Free Energies -743.399619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7838 0.5356 -1.7327 1.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8425 -75.6772 -93.5940 21.7687 -2.7687 1.8873

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