GENERAL INFO

Title: 000228362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO4
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: -786.418958782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4693 -0.4222 -0.0538 1.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4787 -97.7272 -96.3704 8.6492 -0.6386 -2.5006

JOB |

Energies

Energy Value Units
SCF Done: -786.418938939 Eh
Zero-point correction 0.312335 Eh
Thermal correction to Energy 0.331391 Eh
Thermal correction to Enthalpy 0.332335 Eh
Thermal correction to Gibbs Free Energy 0.261058 Eh
Sum of electronic and zero-point Energies -786.106604 Eh
Sum of electronic and thermal Energies -786.087548 Eh
Sum of electronic and thermal Enthalpies -786.086604 Eh
Sum of electronic and thermal Free Energies -786.157881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4601 -0.4475 0.0799 1.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2031 -97.6069 -96.9130 -8.4131 0.3383 2.4216

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