GENERAL INFO

Title: 000245394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152506
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: -787.406274908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6831 -3.5571 1.4587 3.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6312 -105.0717 -103.4473 -0.9770 -5.8939 -2.3572

JOB |

Energies

Energy Value Units
SCF Done: -787.406247370 Eh
Zero-point correction 0.321916 Eh
Thermal correction to Energy 0.341099 Eh
Thermal correction to Enthalpy 0.342043 Eh
Thermal correction to Gibbs Free Energy 0.272193 Eh
Sum of electronic and zero-point Energies -787.084332 Eh
Sum of electronic and thermal Energies -787.065148 Eh
Sum of electronic and thermal Enthalpies -787.064204 Eh
Sum of electronic and thermal Free Energies -787.134055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6463 -3.5611 1.4657 3.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0702 -105.6215 -102.9712 -0.7426 -5.9474 -2.2580

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