GENERAL INFO

Title: 000233704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O5
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: -1066.75023159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3952 -5.7426 -0.9760 5.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8418 -129.9574 -125.9354 18.0635 6.7369 -3.7349

JOB |

Energies

Energy Value Units
SCF Done: -1066.75021339 Eh
Zero-point correction 0.313023 Eh
Thermal correction to Energy 0.335758 Eh
Thermal correction to Enthalpy 0.336702 Eh
Thermal correction to Gibbs Free Energy 0.257134 Eh
Sum of electronic and zero-point Energies -1066.437191 Eh
Sum of electronic and thermal Energies -1066.414456 Eh
Sum of electronic and thermal Enthalpies -1066.413512 Eh
Sum of electronic and thermal Free Energies -1066.493079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0368 5.6325 0.0051 5.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7349 -125.6776 -125.0057 -20.0533 -3.2164 -2.9171

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