GENERAL INFO

Title: 000231276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140214
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: -553.114183899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0393 -1.5842 0.2207 1.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3688 -82.9605 -62.3705 -5.6700 0.7163 -1.1940

JOB |

Energies

Energy Value Units
SCF Done: -553.114173985 Eh
Zero-point correction 0.175870 Eh
Thermal correction to Energy 0.187655 Eh
Thermal correction to Enthalpy 0.188600 Eh
Thermal correction to Gibbs Free Energy 0.137739 Eh
Sum of electronic and zero-point Energies -552.938304 Eh
Sum of electronic and thermal Energies -552.926519 Eh
Sum of electronic and thermal Enthalpies -552.925574 Eh
Sum of electronic and thermal Free Energies -552.976435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9901 1.6176 0.2039 1.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0995 -83.2326 -62.4207 -4.9240 -0.7467 1.3195

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