GENERAL INFO

Title: 000245402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152495
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: -789.792352160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2689 -0.7925 -2.4576 2.8771

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8596 -109.2964 -108.8409 -2.7779 -0.6527 -3.6392

JOB |

Energies

Energy Value Units
SCF Done: -789.792327452 Eh
Zero-point correction 0.364609 Eh
Thermal correction to Energy 0.385827 Eh
Thermal correction to Enthalpy 0.386771 Eh
Thermal correction to Gibbs Free Energy 0.312326 Eh
Sum of electronic and zero-point Energies -789.427718 Eh
Sum of electronic and thermal Energies -789.406501 Eh
Sum of electronic and thermal Enthalpies -789.405557 Eh
Sum of electronic and thermal Free Energies -789.480001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2668 1.1621 2.3072 2.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6322 -109.2429 -108.1587 4.9257 -0.2378 -3.7172

Report data Creative Commons License
This HTML file Creative Commons License