GENERAL INFO

Title: 000259043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160541
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: -675.406151329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6403 -2.7471 0.1293 2.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8872 -100.5688 -91.8611 1.8943 0.0396 0.5728

JOB |

Energies

Energy Value Units
SCF Done: -675.406162963 Eh
Zero-point correction 0.336319 Eh
Thermal correction to Energy 0.353721 Eh
Thermal correction to Enthalpy 0.354665 Eh
Thermal correction to Gibbs Free Energy 0.289355 Eh
Sum of electronic and zero-point Energies -675.069844 Eh
Sum of electronic and thermal Energies -675.052442 Eh
Sum of electronic and thermal Enthalpies -675.051498 Eh
Sum of electronic and thermal Free Energies -675.116808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6434 -2.7360 -0.2700 2.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7858 -100.6737 -91.9323 -2.0465 -0.1527 -0.9672

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