GENERAL INFO

Title: 000231607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO6
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: -975.976667746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0208 -0.0245 1.2847 1.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6565 -114.6136 -98.2668 -4.4608 -7.1084 -5.2969

JOB |

Energies

Energy Value Units
SCF Done: -975.976680487 Eh
Zero-point correction 0.348681 Eh
Thermal correction to Energy 0.372497 Eh
Thermal correction to Enthalpy 0.373441 Eh
Thermal correction to Gibbs Free Energy 0.290644 Eh
Sum of electronic and zero-point Energies -975.628000 Eh
Sum of electronic and thermal Energies -975.604184 Eh
Sum of electronic and thermal Enthalpies -975.603240 Eh
Sum of electronic and thermal Free Energies -975.686037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5708 0.4755 -0.0293 1.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5125 -107.8905 -118.8580 -1.3553 -3.1263 -3.1266

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