GENERAL INFO

Title: 000291781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181609
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: -744.526777329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1533 -4.4411 1.5669 4.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5121 -90.6687 -105.5293 -8.2477 -1.1176 3.1138

JOB |

Energies

Energy Value Units
SCF Done: -744.526790124 Eh
Zero-point correction 0.225384 Eh
Thermal correction to Energy 0.241432 Eh
Thermal correction to Enthalpy 0.242376 Eh
Thermal correction to Gibbs Free Energy 0.179700 Eh
Sum of electronic and zero-point Energies -744.301406 Eh
Sum of electronic and thermal Energies -744.285358 Eh
Sum of electronic and thermal Enthalpies -744.284414 Eh
Sum of electronic and thermal Free Energies -744.347090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0766 4.4334 -1.6415 4.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9502 -91.8683 -105.7115 7.5175 0.3525 3.1031

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