GENERAL INFO

Title: 000270444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172974
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: -860.084338914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9021 -0.7018 0.7943 5.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0831 -108.5192 -104.9056 -8.0149 2.8020 -0.1546

JOB |

Energies

Energy Value Units
SCF Done: -860.084266260 Eh
Zero-point correction 0.278924 Eh
Thermal correction to Energy 0.297606 Eh
Thermal correction to Enthalpy 0.298550 Eh
Thermal correction to Gibbs Free Energy 0.230950 Eh
Sum of electronic and zero-point Energies -859.805342 Eh
Sum of electronic and thermal Energies -859.786660 Eh
Sum of electronic and thermal Enthalpies -859.785716 Eh
Sum of electronic and thermal Free Energies -859.853316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8909 1.0385 -0.4255 5.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0605 -107.6522 -105.6290 7.8874 0.7896 -1.4080

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