GENERAL INFO

Title: 000291575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23NO2
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: -713.417517796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2030 3.6248 -4.4523 5.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5447 -95.3105 -109.2368 0.6041 -2.6581 8.2536

JOB |

Energies

Energy Value Units
SCF Done: -713.417487019 Eh
Zero-point correction 0.335269 Eh
Thermal correction to Energy 0.355574 Eh
Thermal correction to Enthalpy 0.356519 Eh
Thermal correction to Gibbs Free Energy 0.285880 Eh
Sum of electronic and zero-point Energies -713.082218 Eh
Sum of electronic and thermal Energies -713.061913 Eh
Sum of electronic and thermal Enthalpies -713.060968 Eh
Sum of electronic and thermal Free Energies -713.131607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9396 2.7039 -4.9814 5.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3466 -93.5967 -113.1233 0.1007 -0.7852 6.7276

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