GENERAL INFO

Title: 000278516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO2
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: -712.199445598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8526 -3.2689 4.9533 5.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5918 -95.5486 -105.9052 -5.3688 4.1361 6.7681

JOB |

Energies

Energy Value Units
SCF Done: -712.199396897 Eh
Zero-point correction 0.313017 Eh
Thermal correction to Energy 0.332065 Eh
Thermal correction to Enthalpy 0.333010 Eh
Thermal correction to Gibbs Free Energy 0.265828 Eh
Sum of electronic and zero-point Energies -711.886380 Eh
Sum of electronic and thermal Energies -711.867331 Eh
Sum of electronic and thermal Enthalpies -711.866387 Eh
Sum of electronic and thermal Free Energies -711.933569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7285 2.6062 5.3509 5.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4759 -94.6552 -108.4575 -4.8664 -4.6170 -6.2737

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