GENERAL INFO

Title: 000042678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 1 O 1
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: -600.195621387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2569 0.0360 0.9652 0.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0196 -84.8212 -87.3225 0.6178 0.5171 4.2654

JOB |

Energies

Energy Value Units
SCF Done: -600.195620864 Eh
Zero-point correction 0.330420 Eh
Thermal correction to Energy 0.346046 Eh
Thermal correction to Enthalpy 0.346990 Eh
Thermal correction to Gibbs Free Energy 0.289146 Eh
Sum of electronic and zero-point Energies -599.865201 Eh
Sum of electronic and thermal Energies -599.849575 Eh
Sum of electronic and thermal Enthalpies -599.848631 Eh
Sum of electronic and thermal Free Energies -599.906475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2326 0.1115 -0.9667 1.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0224 -84.1657 -87.9105 -0.5710 0.5412 -4.0700

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