GENERAL INFO

Title: 000244071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO3
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: -787.395688072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0872 -2.8429 3.7588 4.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9246 -103.1703 -105.8125 -0.1307 1.5841 7.6331

JOB |

Energies

Energy Value Units
SCF Done: -787.395710953 Eh
Zero-point correction 0.321135 Eh
Thermal correction to Energy 0.339954 Eh
Thermal correction to Enthalpy 0.340898 Eh
Thermal correction to Gibbs Free Energy 0.273505 Eh
Sum of electronic and zero-point Energies -787.074576 Eh
Sum of electronic and thermal Energies -787.055757 Eh
Sum of electronic and thermal Enthalpies -787.054813 Eh
Sum of electronic and thermal Free Energies -787.122205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2037 -3.1201 3.4935 4.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8174 -104.6599 -104.6810 -0.1339 1.4279 7.9420

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