GENERAL INFO

Title: 000244507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149172
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: -860.044333064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5638 4.4363 -0.9721 5.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0107 -107.7460 -106.7968 10.6369 1.2294 -1.9596

JOB |

Energies

Energy Value Units
SCF Done: -860.044289236 Eh
Zero-point correction 0.281880 Eh
Thermal correction to Energy 0.299023 Eh
Thermal correction to Enthalpy 0.299967 Eh
Thermal correction to Gibbs Free Energy 0.235549 Eh
Sum of electronic and zero-point Energies -859.762409 Eh
Sum of electronic and thermal Energies -859.745267 Eh
Sum of electronic and thermal Enthalpies -859.744322 Eh
Sum of electronic and thermal Free Energies -859.808740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4910 4.5255 0.8094 5.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8933 -107.5678 -107.2933 -9.6899 0.9144 2.8777

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