GENERAL INFO

Title: 000227286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143334
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: -860.167537112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9537 -3.3732 -1.8258 3.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3300 -100.6472 -107.8967 -9.4856 5.5898 -9.7287

JOB |

Energies

Energy Value Units
SCF Done: -860.167576535 Eh
Zero-point correction 0.280522 Eh
Thermal correction to Energy 0.299765 Eh
Thermal correction to Enthalpy 0.300709 Eh
Thermal correction to Gibbs Free Energy 0.229957 Eh
Sum of electronic and zero-point Energies -859.887055 Eh
Sum of electronic and thermal Energies -859.867811 Eh
Sum of electronic and thermal Enthalpies -859.866867 Eh
Sum of electronic and thermal Free Energies -859.937620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2105 -3.1254 2.4102 3.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4993 -100.5901 -109.9267 7.9489 6.9722 7.2536

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