GENERAL INFO

Title: 000268157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO4
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: -937.397739628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0016 -0.9750 0.3491 6.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0180 -119.9051 -117.2538 7.8367 -3.2009 -0.1673

JOB |

Energies

Energy Value Units
SCF Done: -937.397853760 Eh
Zero-point correction 0.315963 Eh
Thermal correction to Energy 0.335008 Eh
Thermal correction to Enthalpy 0.335952 Eh
Thermal correction to Gibbs Free Energy 0.267346 Eh
Sum of electronic and zero-point Energies -937.081891 Eh
Sum of electronic and thermal Energies -937.062846 Eh
Sum of electronic and thermal Enthalpies -937.061902 Eh
Sum of electronic and thermal Free Energies -937.130508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9925 1.0821 -0.1025 6.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6133 -118.5916 -118.8129 -7.3860 -4.0929 -1.8232

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