GENERAL INFO

Title: 000274164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO5
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: -1089.94436194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6168 -0.2348 -3.3871 4.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6464 -128.8001 -142.6803 1.6129 0.0035 3.4147

JOB |

Energies

Energy Value Units
SCF Done: -1089.94435419 Eh
Zero-point correction 0.352746 Eh
Thermal correction to Energy 0.375833 Eh
Thermal correction to Enthalpy 0.376777 Eh
Thermal correction to Gibbs Free Energy 0.296357 Eh
Sum of electronic and zero-point Energies -1089.591608 Eh
Sum of electronic and thermal Energies -1089.568521 Eh
Sum of electronic and thermal Enthalpies -1089.567577 Eh
Sum of electronic and thermal Free Energies -1089.647997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5193 -2.0418 2.8023 4.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7886 -137.5882 -131.8893 -1.2116 -2.1098 6.4863

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