GENERAL INFO

Title: 000048171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 3
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: -916.459614061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2022 -1.6107 -0.5241 1.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5277 -120.9112 -121.7859 -5.7657 -2.2656 0.3908

JOB |

Energies

Energy Value Units
SCF Done: -916.459651754 Eh
Zero-point correction 0.307499 Eh
Thermal correction to Energy 0.326684 Eh
Thermal correction to Enthalpy 0.327628 Eh
Thermal correction to Gibbs Free Energy 0.257219 Eh
Sum of electronic and zero-point Energies -916.152153 Eh
Sum of electronic and thermal Energies -916.132967 Eh
Sum of electronic and thermal Enthalpies -916.132023 Eh
Sum of electronic and thermal Free Energies -916.202433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2229 1.6458 -0.3897 1.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4211 -121.1746 -121.8715 -5.7337 1.7346 -0.2237

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