GENERAL INFO

Title: 000258005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO4
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: -822.082081983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -2.1312 -0.7858 2.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8788 -73.0006 -101.0558 -0.0175 -0.0021 -0.3374

JOB |

Energies

Energy Value Units
SCF Done: -822.082076681 Eh
Zero-point correction 0.273716 Eh
Thermal correction to Energy 0.292747 Eh
Thermal correction to Enthalpy 0.293692 Eh
Thermal correction to Gibbs Free Energy 0.225896 Eh
Sum of electronic and zero-point Energies -821.808361 Eh
Sum of electronic and thermal Energies -821.789329 Eh
Sum of electronic and thermal Enthalpies -821.788385 Eh
Sum of electronic and thermal Free Energies -821.856181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 2.0477 0.9813 2.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8786 -73.3754 -101.2897 -0.0022 -0.0016 1.7973

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