GENERAL INFO

Title: 000249215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153500
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: -786.419482696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1303 -1.0532 -1.5117 1.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9246 -104.8937 -97.7770 14.0690 6.0723 0.7359

JOB |

Energies

Energy Value Units
SCF Done: -786.419477054 Eh
Zero-point correction 0.312548 Eh
Thermal correction to Energy 0.332509 Eh
Thermal correction to Enthalpy 0.333453 Eh
Thermal correction to Gibbs Free Energy 0.259756 Eh
Sum of electronic and zero-point Energies -786.106929 Eh
Sum of electronic and thermal Energies -786.086968 Eh
Sum of electronic and thermal Enthalpies -786.086024 Eh
Sum of electronic and thermal Free Energies -786.159721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1611 1.8400 -0.0149 1.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3845 -98.5251 -103.1931 13.7190 8.0632 -3.1098

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