GENERAL INFO

Title: 000212905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO4
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: -825.665632213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7656 -0.4564 -0.1493 0.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2188 -106.2593 -109.1901 -3.9972 0.7742 5.3958

JOB |

Energies

Energy Value Units
SCF Done: -825.665577062 Eh
Zero-point correction 0.344704 Eh
Thermal correction to Energy 0.363814 Eh
Thermal correction to Enthalpy 0.364758 Eh
Thermal correction to Gibbs Free Energy 0.296230 Eh
Sum of electronic and zero-point Energies -825.320873 Eh
Sum of electronic and thermal Energies -825.301763 Eh
Sum of electronic and thermal Enthalpies -825.300819 Eh
Sum of electronic and thermal Free Energies -825.369347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7508 0.3372 -0.3758 0.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6725 -112.6189 -103.3057 -3.3660 1.8579 -3.2076

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