GENERAL INFO

Title: 000214856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2O3
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: -994.958816176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3604 1.2491 -1.2033 1.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7077 -133.8808 -131.5619 3.9098 -3.3451 -2.2771

JOB |

Energies

Energy Value Units
SCF Done: -994.958835859 Eh
Zero-point correction 0.362528 Eh
Thermal correction to Energy 0.384587 Eh
Thermal correction to Enthalpy 0.385531 Eh
Thermal correction to Gibbs Free Energy 0.309887 Eh
Sum of electronic and zero-point Energies -994.596308 Eh
Sum of electronic and thermal Energies -994.574249 Eh
Sum of electronic and thermal Enthalpies -994.573305 Eh
Sum of electronic and thermal Free Energies -994.648949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3575 -1.2688 -1.1834 1.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5896 -134.0979 -131.5020 3.7351 3.1863 2.2484

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