GENERAL INFO

Title: 000265386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25NO4
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: -902.935384380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6062 0.0210 -1.3738 1.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7665 -91.2638 -121.4582 -5.2141 -3.3089 7.7736

JOB |

Energies

Energy Value Units
SCF Done: -902.935346811 Eh
Zero-point correction 0.373517 Eh
Thermal correction to Energy 0.396597 Eh
Thermal correction to Enthalpy 0.397541 Eh
Thermal correction to Gibbs Free Energy 0.315061 Eh
Sum of electronic and zero-point Energies -902.561830 Eh
Sum of electronic and thermal Energies -902.538750 Eh
Sum of electronic and thermal Enthalpies -902.537806 Eh
Sum of electronic and thermal Free Energies -902.620286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0319 -0.4669 -1.4273 1.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7071 -114.1687 -123.0263 -0.1638 -4.9423 -1.1477

Report data Creative Commons License
This HTML file Creative Commons License