GENERAL INFO

Title: 000253769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO5
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: -934.128133302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1955 -1.9300 -1.8005 4.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8277 -112.4125 -104.5573 -2.6796 -8.7524 7.2170

JOB |

Energies

Energy Value Units
SCF Done: -934.128118261 Eh
Zero-point correction 0.263325 Eh
Thermal correction to Energy 0.282328 Eh
Thermal correction to Enthalpy 0.283272 Eh
Thermal correction to Gibbs Free Energy 0.212197 Eh
Sum of electronic and zero-point Energies -933.864793 Eh
Sum of electronic and thermal Energies -933.845790 Eh
Sum of electronic and thermal Enthalpies -933.844846 Eh
Sum of electronic and thermal Free Energies -933.915921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2559 -1.6324 -1.9479 4.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0652 -115.1794 -103.3306 -0.4045 -9.8368 5.0147

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