GENERAL INFO

Title: 000245399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO3
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: -789.795553018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0296 2.3103 0.2541 2.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0110 -113.8297 -103.7214 -13.0819 0.9644 0.9384

JOB |

Energies

Energy Value Units
SCF Done: -789.795548488 Eh
Zero-point correction 0.363707 Eh
Thermal correction to Energy 0.384554 Eh
Thermal correction to Enthalpy 0.385498 Eh
Thermal correction to Gibbs Free Energy 0.312736 Eh
Sum of electronic and zero-point Energies -789.431841 Eh
Sum of electronic and thermal Energies -789.410995 Eh
Sum of electronic and thermal Enthalpies -789.410051 Eh
Sum of electronic and thermal Free Energies -789.482812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0598 2.2932 0.2838 2.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7430 -114.2594 -103.6912 -12.6179 0.8031 0.8111

Report data Creative Commons License
This HTML file Creative Commons License