GENERAL INFO

Title: 000238858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO5
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: -861.515891881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8471 -2.5447 -0.6191 2.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8398 -99.5134 -103.6767 13.4253 10.2910 -2.9052

JOB |

Energies

Energy Value Units
SCF Done: -861.515953105 Eh
Zero-point correction 0.318646 Eh
Thermal correction to Energy 0.337727 Eh
Thermal correction to Enthalpy 0.338671 Eh
Thermal correction to Gibbs Free Energy 0.270484 Eh
Sum of electronic and zero-point Energies -861.197308 Eh
Sum of electronic and thermal Energies -861.178226 Eh
Sum of electronic and thermal Enthalpies -861.177282 Eh
Sum of electronic and thermal Free Energies -861.245469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7046 2.6610 -0.0283 2.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1466 -102.7067 -101.2974 16.3821 -5.9788 2.7755

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