GENERAL INFO

Title: 000221993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130308
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: -820.791183573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1044 -4.9134 -1.5355 5.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7003 -97.2002 -107.7709 -11.3986 -4.9184 0.5950

JOB |

Energies

Energy Value Units
SCF Done: -820.791208530 Eh
Zero-point correction 0.254280 Eh
Thermal correction to Energy 0.270027 Eh
Thermal correction to Enthalpy 0.270971 Eh
Thermal correction to Gibbs Free Energy 0.209296 Eh
Sum of electronic and zero-point Energies -820.536929 Eh
Sum of electronic and thermal Energies -820.521181 Eh
Sum of electronic and thermal Enthalpies -820.520237 Eh
Sum of electronic and thermal Free Energies -820.581913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0569 -5.1393 -0.4366 5.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2320 -97.1044 -107.6862 -11.4151 -1.6870 -2.1063

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