GENERAL INFO

Title: 000212480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125374
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: -712.204250922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2147 -0.5138 -0.6597 0.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9878 -77.7115 -100.8266 1.1478 3.2604 -6.0270

JOB |

Energies

Energy Value Units
SCF Done: -712.204262140 Eh
Zero-point correction 0.315851 Eh
Thermal correction to Energy 0.334497 Eh
Thermal correction to Enthalpy 0.335441 Eh
Thermal correction to Gibbs Free Energy 0.269131 Eh
Sum of electronic and zero-point Energies -711.888411 Eh
Sum of electronic and thermal Energies -711.869766 Eh
Sum of electronic and thermal Enthalpies -711.868821 Eh
Sum of electronic and thermal Free Energies -711.935131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2145 -0.4584 0.6994 0.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7860 -77.0846 -101.5730 0.1425 3.3379 4.3036

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