GENERAL INFO

Title: 000246555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149694
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: -940.849679111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4617 4.7882 -1.2812 4.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9217 -127.8077 -123.1748 3.2822 -1.6426 0.0777

JOB |

Energies

Energy Value Units
SCF Done: -940.849664699 Eh
Zero-point correction 0.367891 Eh
Thermal correction to Energy 0.389097 Eh
Thermal correction to Enthalpy 0.390042 Eh
Thermal correction to Gibbs Free Energy 0.317813 Eh
Sum of electronic and zero-point Energies -940.481773 Eh
Sum of electronic and thermal Energies -940.460567 Eh
Sum of electronic and thermal Enthalpies -940.459623 Eh
Sum of electronic and thermal Free Energies -940.531852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4368 4.8085 1.2123 4.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7930 -128.2926 -123.1413 -2.7148 -1.4234 -0.0440

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