GENERAL INFO

Title: 000110792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 3
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: -668.421091636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2780 0.3498 0.5787 3.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6081 -77.8396 -82.9838 -4.3455 -0.2604 -1.3377

JOB |

Energies

Energy Value Units
SCF Done: -668.421110370 Eh
Zero-point correction 0.215277 Eh
Thermal correction to Energy 0.229118 Eh
Thermal correction to Enthalpy 0.230062 Eh
Thermal correction to Gibbs Free Energy 0.174080 Eh
Sum of electronic and zero-point Energies -668.205833 Eh
Sum of electronic and thermal Energies -668.191993 Eh
Sum of electronic and thermal Enthalpies -668.191049 Eh
Sum of electronic and thermal Free Energies -668.247031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2620 0.5373 -0.5216 3.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0790 -78.4238 -82.7908 4.5722 0.0277 1.5965

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