GENERAL INFO

Title: 000243714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO2
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: -675.394078225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0260 -1.5664 -1.4643 2.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3727 -96.5061 -91.0338 7.6841 -5.2284 0.6222

JOB |

Energies

Energy Value Units
SCF Done: -675.393951293 Eh
Zero-point correction 0.332397 Eh
Thermal correction to Energy 0.351523 Eh
Thermal correction to Enthalpy 0.352468 Eh
Thermal correction to Gibbs Free Energy 0.282058 Eh
Sum of electronic and zero-point Energies -675.061555 Eh
Sum of electronic and thermal Energies -675.042428 Eh
Sum of electronic and thermal Enthalpies -675.041484 Eh
Sum of electronic and thermal Free Energies -675.111893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4526 2.0087 1.5999 2.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2940 -92.3294 -91.4475 -6.2873 4.1208 -2.2428

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