GENERAL INFO

Title: 000219268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129024
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: -784.044668147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1615 -5.3289 1.7936 5.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6428 -100.2188 -101.9300 2.1649 -5.5767 5.8309

JOB |

Energies

Energy Value Units
SCF Done: -784.044681687 Eh
Zero-point correction 0.269237 Eh
Thermal correction to Energy 0.286818 Eh
Thermal correction to Enthalpy 0.287762 Eh
Thermal correction to Gibbs Free Energy 0.221889 Eh
Sum of electronic and zero-point Energies -783.775444 Eh
Sum of electronic and thermal Energies -783.757863 Eh
Sum of electronic and thermal Enthalpies -783.756919 Eh
Sum of electronic and thermal Free Energies -783.822793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3069 -5.5176 -1.0509 5.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4270 -109.4632 -97.1086 4.6532 -3.8598 1.7221

Report data Creative Commons License
This HTML file Creative Commons License