GENERAL INFO

Title: 000232150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO3
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: -937.255513965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8446 3.4478 -2.1768 4.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9849 -137.3743 -124.9641 -4.1126 -2.5038 4.9686

JOB |

Energies

Energy Value Units
SCF Done: -937.255498339 Eh
Zero-point correction 0.302877 Eh
Thermal correction to Energy 0.321871 Eh
Thermal correction to Enthalpy 0.322815 Eh
Thermal correction to Gibbs Free Energy 0.251440 Eh
Sum of electronic and zero-point Energies -936.952621 Eh
Sum of electronic and thermal Energies -936.933627 Eh
Sum of electronic and thermal Enthalpies -936.932683 Eh
Sum of electronic and thermal Free Energies -937.004058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1556 -2.6167 1.7951 4.4752

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9813 -101.6211 -124.3196 3.3842 -3.3796 4.4421

Report data Creative Commons License
This HTML file Creative Commons License