GENERAL INFO

Title: 000284857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23NO
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: -562.130471757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5573 -1.1179 -2.2157 2.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2507 -84.1143 -85.3437 5.9501 8.5988 -2.3367

JOB |

Energies

Energy Value Units
SCF Done: -562.130401374 Eh
Zero-point correction 0.327419 Eh
Thermal correction to Energy 0.342132 Eh
Thermal correction to Enthalpy 0.343076 Eh
Thermal correction to Gibbs Free Energy 0.285921 Eh
Sum of electronic and zero-point Energies -561.802983 Eh
Sum of electronic and thermal Energies -561.788269 Eh
Sum of electronic and thermal Enthalpies -561.787325 Eh
Sum of electronic and thermal Free Energies -561.844481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5862 1.3598 -2.0687 2.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3991 -84.7128 -84.5863 6.8344 -7.8193 2.3453

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