GENERAL INFO

Title: 000285259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO3
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: -633.919099122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0185 3.8289 -4.6314 6.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1098 -90.2766 -80.4268 -13.7290 -3.5421 1.7097

JOB |

Energies

Energy Value Units
SCF Done: -633.919095987 Eh
Zero-point correction 0.273982 Eh
Thermal correction to Energy 0.291016 Eh
Thermal correction to Enthalpy 0.291960 Eh
Thermal correction to Gibbs Free Energy 0.226407 Eh
Sum of electronic and zero-point Energies -633.645114 Eh
Sum of electronic and thermal Energies -633.628080 Eh
Sum of electronic and thermal Enthalpies -633.627136 Eh
Sum of electronic and thermal Free Energies -633.692689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1339 -3.8444 4.5917 6.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8319 -91.4630 -80.6975 13.6017 3.5260 1.4748

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