GENERAL INFO

Title: 000205805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23NO3
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: -940.788625888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0301 -1.4715 1.5423 2.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8405 -126.6718 -123.4648 -3.4808 4.7083 -5.0044

JOB |

Energies

Energy Value Units
SCF Done: -940.788516368 Eh
Zero-point correction 0.370108 Eh
Thermal correction to Energy 0.389172 Eh
Thermal correction to Enthalpy 0.390116 Eh
Thermal correction to Gibbs Free Energy 0.321493 Eh
Sum of electronic and zero-point Energies -940.418408 Eh
Sum of electronic and thermal Energies -940.399345 Eh
Sum of electronic and thermal Enthalpies -940.398401 Eh
Sum of electronic and thermal Free Energies -940.467023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0523 1.6472 1.3526 2.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9693 -125.2365 -124.5985 -4.5802 -4.3847 5.3990

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