GENERAL INFO

Title: 000212478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125376
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: -712.194108679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2797 -0.3956 -0.6285 0.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3238 -78.1803 -100.1011 -1.8077 -2.6937 -5.3127

JOB |

Energies

Energy Value Units
SCF Done: -712.194166271 Eh
Zero-point correction 0.315717 Eh
Thermal correction to Energy 0.334259 Eh
Thermal correction to Enthalpy 0.335203 Eh
Thermal correction to Gibbs Free Energy 0.268567 Eh
Sum of electronic and zero-point Energies -711.878449 Eh
Sum of electronic and thermal Energies -711.859908 Eh
Sum of electronic and thermal Enthalpies -711.858963 Eh
Sum of electronic and thermal Free Energies -711.925599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2840 -0.3169 0.6704 0.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3708 -77.2216 -100.9448 1.3916 -2.9037 2.5414

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