GENERAL INFO

Title: 000125722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65832
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: -600.255951958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7999 -3.4280 0.6835 3.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3149 -90.4515 -87.9005 -4.3031 -0.3861 0.4515

JOB |

Energies

Energy Value Units
SCF Done: -600.255890561 Eh
Zero-point correction 0.332258 Eh
Thermal correction to Energy 0.348160 Eh
Thermal correction to Enthalpy 0.349104 Eh
Thermal correction to Gibbs Free Energy 0.288305 Eh
Sum of electronic and zero-point Energies -599.923633 Eh
Sum of electronic and thermal Energies -599.907731 Eh
Sum of electronic and thermal Enthalpies -599.906787 Eh
Sum of electronic and thermal Free Energies -599.967586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9801 3.3344 -0.6480 3.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0008 -91.2646 -87.8374 3.4554 0.3468 0.2591

Report data Creative Commons License
This HTML file Creative Commons License