GENERAL INFO

Title: 000291629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO4
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: -824.452362069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3581 0.6035 -0.4532 0.8353

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7803 -103.7290 -101.0860 -6.7523 -5.4012 6.0633

JOB |

Energies

Energy Value Units
SCF Done: -824.452327181 Eh
Zero-point correction 0.322256 Eh
Thermal correction to Energy 0.340085 Eh
Thermal correction to Enthalpy 0.341029 Eh
Thermal correction to Gibbs Free Energy 0.274271 Eh
Sum of electronic and zero-point Energies -824.130071 Eh
Sum of electronic and thermal Energies -824.112242 Eh
Sum of electronic and thermal Enthalpies -824.111298 Eh
Sum of electronic and thermal Free Energies -824.178056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3642 0.2767 0.6987 0.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0297 -97.4035 -107.3072 8.6402 -1.3459 -4.0343

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