GENERAL INFO

Title: 000223952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131376
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: -789.801023674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6289 2.3030 -2.1762 3.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8565 -108.1422 -103.4818 6.2079 1.3906 -1.8825

JOB |

Energies

Energy Value Units
SCF Done: -789.800965069 Eh
Zero-point correction 0.363849 Eh
Thermal correction to Energy 0.384867 Eh
Thermal correction to Enthalpy 0.385811 Eh
Thermal correction to Gibbs Free Energy 0.311876 Eh
Sum of electronic and zero-point Energies -789.437117 Eh
Sum of electronic and thermal Energies -789.416098 Eh
Sum of electronic and thermal Enthalpies -789.415154 Eh
Sum of electronic and thermal Free Energies -789.489089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4660 2.4062 2.1043 3.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3338 -107.0569 -103.4096 -6.9748 2.0523 1.5093

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