GENERAL INFO

Title: 000265787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO4
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: -1012.27870055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9902 -0.8028 -0.7794 6.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9376 -126.7625 -126.2071 6.8148 7.3016 -1.4333

JOB |

Energies

Energy Value Units
SCF Done: -1012.27876349 Eh
Zero-point correction 0.307855 Eh
Thermal correction to Energy 0.325710 Eh
Thermal correction to Enthalpy 0.326654 Eh
Thermal correction to Gibbs Free Energy 0.259962 Eh
Sum of electronic and zero-point Energies -1011.970909 Eh
Sum of electronic and thermal Energies -1011.953053 Eh
Sum of electronic and thermal Enthalpies -1011.952109 Eh
Sum of electronic and thermal Free Energies -1012.018802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9814 -1.1620 -0.0530 6.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2836 -127.8103 -125.0272 9.6657 0.7981 0.1455

Report data Creative Commons License
This HTML file Creative Commons License