GENERAL INFO

Title: 000222087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO4
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: -860.113749052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1860 0.5929 0.5290 1.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7292 -101.4972 -106.2728 -2.2332 9.6660 8.7714

JOB |

Energies

Energy Value Units
SCF Done: -860.113708949 Eh
Zero-point correction 0.279234 Eh
Thermal correction to Energy 0.298590 Eh
Thermal correction to Enthalpy 0.299534 Eh
Thermal correction to Gibbs Free Energy 0.228877 Eh
Sum of electronic and zero-point Energies -859.834475 Eh
Sum of electronic and thermal Energies -859.815119 Eh
Sum of electronic and thermal Enthalpies -859.814175 Eh
Sum of electronic and thermal Free Energies -859.884832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2361 0.5374 0.4717 1.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6426 -104.9757 -105.1693 -2.0585 6.5201 9.7092

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