GENERAL INFO

Title: 000242648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO6
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: -1052.07023880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8430 0.3479 1.9405 3.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5521 -119.0448 -137.6760 -0.8796 0.1924 19.0203

JOB |

Energies

Energy Value Units
SCF Done: -1052.07015151 Eh
Zero-point correction 0.361049 Eh
Thermal correction to Energy 0.383571 Eh
Thermal correction to Enthalpy 0.384515 Eh
Thermal correction to Gibbs Free Energy 0.307286 Eh
Sum of electronic and zero-point Energies -1051.709103 Eh
Sum of electronic and thermal Energies -1051.686581 Eh
Sum of electronic and thermal Enthalpies -1051.685636 Eh
Sum of electronic and thermal Free Energies -1051.762866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4578 1.1664 2.1376 3.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0060 -114.5294 -140.7284 1.1887 11.7994 -12.5580

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