GENERAL INFO

Title: 000228018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO
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: -714.409095281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8175 -1.7733 -3.3166 3.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0912 -104.6365 -107.9311 2.2424 1.1995 -5.0282

JOB |

Energies

Energy Value Units
SCF Done: -714.409126467 Eh
Zero-point correction 0.347383 Eh
Thermal correction to Energy 0.365794 Eh
Thermal correction to Enthalpy 0.366738 Eh
Thermal correction to Gibbs Free Energy 0.300676 Eh
Sum of electronic and zero-point Energies -714.061744 Eh
Sum of electronic and thermal Energies -714.043333 Eh
Sum of electronic and thermal Enthalpies -714.042389 Eh
Sum of electronic and thermal Free Energies -714.108451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4694 1.8747 -3.3284 3.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7907 -105.0927 -108.3109 0.2996 -0.6439 5.3159

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