GENERAL INFO

Title: 000213593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124700
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: -940.805647748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5683 1.2896 4.7428 6.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4306 -127.6761 -123.1906 -5.4936 1.9083 -2.5721

JOB |

Energies

Energy Value Units
SCF Done: -940.805621034 Eh
Zero-point correction 0.368985 Eh
Thermal correction to Energy 0.390080 Eh
Thermal correction to Enthalpy 0.391024 Eh
Thermal correction to Gibbs Free Energy 0.317479 Eh
Sum of electronic and zero-point Energies -940.436636 Eh
Sum of electronic and thermal Energies -940.415541 Eh
Sum of electronic and thermal Enthalpies -940.414597 Eh
Sum of electronic and thermal Free Energies -940.488142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3871 5.5836 0.1091 6.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7145 -123.7573 -126.1570 -6.5295 -2.7411 -0.2315

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