GENERAL INFO

Title: 000083693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 1 O 4
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: -747.218516521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1496 0.9314 -2.5751 2.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7600 -86.6912 -93.7014 0.1249 -5.6789 -1.1827

JOB |

Energies

Energy Value Units
SCF Done: -747.218509595 Eh
Zero-point correction 0.283682 Eh
Thermal correction to Energy 0.302106 Eh
Thermal correction to Enthalpy 0.303050 Eh
Thermal correction to Gibbs Free Energy 0.236312 Eh
Sum of electronic and zero-point Energies -746.934828 Eh
Sum of electronic and thermal Energies -746.916404 Eh
Sum of electronic and thermal Enthalpies -746.915460 Eh
Sum of electronic and thermal Free Energies -746.982197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0775 -1.4662 2.3470 2.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4867 -86.4879 -94.3361 -1.3271 5.4287 0.4732

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