GENERAL INFO

Title: 000242368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO4
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: -786.330931876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6475 4.0784 0.0294 5.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5628 -102.8075 -102.0132 -3.7099 0.2639 -0.0826

JOB |

Energies

Energy Value Units
SCF Done: -786.330922529 Eh
Zero-point correction 0.313008 Eh
Thermal correction to Energy 0.331369 Eh
Thermal correction to Enthalpy 0.332313 Eh
Thermal correction to Gibbs Free Energy 0.265089 Eh
Sum of electronic and zero-point Energies -786.017914 Eh
Sum of electronic and thermal Energies -785.999554 Eh
Sum of electronic and thermal Enthalpies -785.998610 Eh
Sum of electronic and thermal Free Energies -786.065833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7229 4.0098 0.0082 5.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1546 -103.0044 -102.0161 3.4421 0.0388 -0.0135

Report data Creative Commons License
This HTML file Creative Commons License