GENERAL INFO

Title: 000276535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174655
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: -712.206078073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1410 5.6390 1.9542 6.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0428 -111.8364 -97.2196 -1.5046 2.4686 -6.9406

JOB |

Energies

Energy Value Units
SCF Done: -712.206025647 Eh
Zero-point correction 0.311849 Eh
Thermal correction to Energy 0.332062 Eh
Thermal correction to Enthalpy 0.333007 Eh
Thermal correction to Gibbs Free Energy 0.261737 Eh
Sum of electronic and zero-point Energies -711.894177 Eh
Sum of electronic and thermal Energies -711.873963 Eh
Sum of electronic and thermal Enthalpies -711.873019 Eh
Sum of electronic and thermal Free Energies -711.944288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4240 -5.5685 2.3944 6.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6919 -111.9122 -99.0046 1.0183 -2.7078 8.1059

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