GENERAL INFO

Title: 000274798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO7
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: -1161.76367945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3777 -1.3807 -0.6790 4.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6975 -121.9770 -134.3739 9.3159 10.8338 -6.0845

JOB |

Energies

Energy Value Units
SCF Done: -1161.76363015 Eh
Zero-point correction 0.305800 Eh
Thermal correction to Energy 0.328619 Eh
Thermal correction to Enthalpy 0.329563 Eh
Thermal correction to Gibbs Free Energy 0.248472 Eh
Sum of electronic and zero-point Energies -1161.457830 Eh
Sum of electronic and thermal Energies -1161.435012 Eh
Sum of electronic and thermal Enthalpies -1161.434067 Eh
Sum of electronic and thermal Free Energies -1161.515158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5809 0.7320 0.1071 4.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1710 -123.0826 -138.4202 -6.9911 -7.2741 -7.5385

Report data Creative Commons License
This HTML file Creative Commons License