GENERAL INFO

Title: 000257209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO3
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: -672.066135739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1851 0.5367 -4.5466 4.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7688 -86.9361 -83.9662 -4.1452 3.1819 -4.0588

JOB |

Energies

Energy Value Units
SCF Done: -672.066133190 Eh
Zero-point correction 0.281147 Eh
Thermal correction to Energy 0.298330 Eh
Thermal correction to Enthalpy 0.299275 Eh
Thermal correction to Gibbs Free Energy 0.235606 Eh
Sum of electronic and zero-point Energies -671.784986 Eh
Sum of electronic and thermal Energies -671.767803 Eh
Sum of electronic and thermal Enthalpies -671.766859 Eh
Sum of electronic and thermal Free Energies -671.830528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2003 0.5251 -4.5474 4.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8094 -86.9259 -84.3639 -4.1189 3.1265 -4.0642

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