GENERAL INFO

Title: 000028421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 4
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: -820.925463794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6001 -3.2186 -1.7763 3.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2327 -101.8689 -101.8713 14.9751 8.2576 -0.5084

JOB |

Energies

Energy Value Units
SCF Done: -820.925429920 Eh
Zero-point correction 0.252130 Eh
Thermal correction to Energy 0.269947 Eh
Thermal correction to Enthalpy 0.270891 Eh
Thermal correction to Gibbs Free Energy 0.203764 Eh
Sum of electronic and zero-point Energies -820.673300 Eh
Sum of electronic and thermal Energies -820.655483 Eh
Sum of electronic and thermal Enthalpies -820.654539 Eh
Sum of electronic and thermal Free Energies -820.721666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7912 3.6183 -0.3952 3.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2589 -101.4522 -101.4355 18.9863 -2.6532 0.0194

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