GENERAL INFO

Title: 000264814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO4
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: -747.161126734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4885 -0.9452 1.7906 2.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3156 -89.4579 -89.3624 -2.5255 3.1256 3.5096

JOB |

Energies

Energy Value Units
SCF Done: -747.161092170 Eh
Zero-point correction 0.283829 Eh
Thermal correction to Energy 0.302472 Eh
Thermal correction to Enthalpy 0.303417 Eh
Thermal correction to Gibbs Free Energy 0.232854 Eh
Sum of electronic and zero-point Energies -746.877263 Eh
Sum of electronic and thermal Energies -746.858620 Eh
Sum of electronic and thermal Enthalpies -746.857676 Eh
Sum of electronic and thermal Free Energies -746.928238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4461 -0.4855 1.9970 2.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8858 -87.7143 -92.2426 -1.4869 3.4260 3.0876

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