GENERAL INFO

Title: 000291603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO3
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: -826.639563031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0782 1.3866 -0.1837 2.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8485 -106.7466 -120.8793 -2.1173 5.0142 4.5065

JOB |

Energies

Energy Value Units
SCF Done: -826.639698640 Eh
Zero-point correction 0.349167 Eh
Thermal correction to Energy 0.369716 Eh
Thermal correction to Enthalpy 0.370660 Eh
Thermal correction to Gibbs Free Energy 0.297806 Eh
Sum of electronic and zero-point Energies -826.290531 Eh
Sum of electronic and thermal Energies -826.269983 Eh
Sum of electronic and thermal Enthalpies -826.269038 Eh
Sum of electronic and thermal Free Energies -826.341892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9277 -1.1561 -1.1047 2.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9780 -108.4745 -119.3561 0.6036 -5.5576 6.2905

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