GENERAL INFO

Title: 000234959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO3
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: -553.104932773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8634 -1.0858 0.0310 2.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8117 -77.6193 -62.3985 2.2799 -0.2035 0.0940

JOB |

Energies

Energy Value Units
SCF Done: -553.104930966 Eh
Zero-point correction 0.177212 Eh
Thermal correction to Energy 0.187961 Eh
Thermal correction to Enthalpy 0.188906 Eh
Thermal correction to Gibbs Free Energy 0.139272 Eh
Sum of electronic and zero-point Energies -552.927719 Eh
Sum of electronic and thermal Energies -552.916970 Eh
Sum of electronic and thermal Enthalpies -552.916025 Eh
Sum of electronic and thermal Free Energies -552.965659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8895 -1.0405 0.0034 2.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4936 -77.6728 -62.4001 1.6049 -0.0041 0.0040

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