GENERAL INFO

Title: 000219269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO4
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: -784.045490890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0310 5.6058 0.3910 5.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4866 -100.1521 -99.4033 -4.7955 -3.2456 -7.0966

JOB |

Energies

Energy Value Units
SCF Done: -784.045544675 Eh
Zero-point correction 0.268619 Eh
Thermal correction to Energy 0.286119 Eh
Thermal correction to Enthalpy 0.287063 Eh
Thermal correction to Gibbs Free Energy 0.222689 Eh
Sum of electronic and zero-point Energies -783.776926 Eh
Sum of electronic and thermal Energies -783.759426 Eh
Sum of electronic and thermal Enthalpies -783.758482 Eh
Sum of electronic and thermal Free Energies -783.822856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1072 -5.2818 -1.9158 5.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1746 -109.6499 -95.4942 -5.7276 0.6438 2.0739

Report data Creative Commons License
This HTML file Creative Commons License