GENERAL INFO

Title: 000257378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO3
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: -744.571633010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5963 -0.4710 0.9109 2.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8996 -101.0193 -92.8039 -7.7017 -1.7016 -4.3263

JOB |

Energies

Energy Value Units
SCF Done: -744.571654882 Eh
Zero-point correction 0.228608 Eh
Thermal correction to Energy 0.242976 Eh
Thermal correction to Enthalpy 0.243920 Eh
Thermal correction to Gibbs Free Energy 0.186972 Eh
Sum of electronic and zero-point Energies -744.343047 Eh
Sum of electronic and thermal Energies -744.328679 Eh
Sum of electronic and thermal Enthalpies -744.327735 Eh
Sum of electronic and thermal Free Energies -744.384683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5373 0.3108 -1.1219 2.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2377 -102.6787 -91.4798 7.8328 0.0035 -1.8452

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