GENERAL INFO

Title: 000285413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO4
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: -820.916571205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 -0.7696 -0.3043 0.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7189 -107.5851 -90.7302 10.6324 0.7675 1.9255

JOB |

Energies

Energy Value Units
SCF Done: -820.916581451 Eh
Zero-point correction 0.253798 Eh
Thermal correction to Energy 0.270979 Eh
Thermal correction to Enthalpy 0.271923 Eh
Thermal correction to Gibbs Free Energy 0.204188 Eh
Sum of electronic and zero-point Energies -820.662783 Eh
Sum of electronic and thermal Energies -820.645602 Eh
Sum of electronic and thermal Enthalpies -820.644658 Eh
Sum of electronic and thermal Free Energies -820.712394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0111 -0.6507 0.5108 0.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9017 -104.5933 -92.3997 -11.1933 4.4755 4.2588

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