GENERAL INFO

Title: 000247526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO3
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: -941.945497124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6033 -1.0599 0.0485 3.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9310 -119.9033 -125.5612 -10.7949 3.9722 -2.4766

JOB |

Energies

Energy Value Units
SCF Done: -941.945518729 Eh
Zero-point correction 0.388079 Eh
Thermal correction to Energy 0.410524 Eh
Thermal correction to Enthalpy 0.411468 Eh
Thermal correction to Gibbs Free Energy 0.335564 Eh
Sum of electronic and zero-point Energies -941.557440 Eh
Sum of electronic and thermal Energies -941.534995 Eh
Sum of electronic and thermal Enthalpies -941.534051 Eh
Sum of electronic and thermal Free Energies -941.609955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7504 -0.0263 0.2117 3.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9972 -126.8219 -123.5721 -4.1415 9.6322 -0.4561

Report data Creative Commons License
This HTML file Creative Commons License