GENERAL INFO

Title: 000246556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149700
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: -940.850336135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0958 4.5042 -1.7526 4.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5347 -127.9728 -123.3905 -3.5252 2.7938 0.7295

JOB |

Energies

Energy Value Units
SCF Done: -940.850347951 Eh
Zero-point correction 0.367422 Eh
Thermal correction to Energy 0.388965 Eh
Thermal correction to Enthalpy 0.389909 Eh
Thermal correction to Gibbs Free Energy 0.315968 Eh
Sum of electronic and zero-point Energies -940.482926 Eh
Sum of electronic and thermal Energies -940.461383 Eh
Sum of electronic and thermal Enthalpies -940.460439 Eh
Sum of electronic and thermal Free Energies -940.534380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1021 4.5352 1.6664 4.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3294 -128.4005 -123.3180 3.1291 2.5639 -0.6901

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