GENERAL INFO

Title: 000222680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132458
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: -820.885712574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4253 1.8467 1.0397 4.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0324 -102.1199 -99.2604 4.8183 7.7131 -2.1494

JOB |

Energies

Energy Value Units
SCF Done: -820.885694820 Eh
Zero-point correction 0.255011 Eh
Thermal correction to Energy 0.271511 Eh
Thermal correction to Enthalpy 0.272455 Eh
Thermal correction to Gibbs Free Energy 0.208963 Eh
Sum of electronic and zero-point Energies -820.630684 Eh
Sum of electronic and thermal Energies -820.614184 Eh
Sum of electronic and thermal Enthalpies -820.613240 Eh
Sum of electronic and thermal Free Energies -820.676732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5054 -0.9935 1.7171 4.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7496 -99.2954 -103.4863 -0.4609 -7.0999 1.8825

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