GENERAL INFO

Title: 000115390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108841
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: -600.223395728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5626 0.5602 1.0645 1.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1997 -92.8190 -82.8316 -0.0186 0.1406 0.0359

JOB |

Energies

Energy Value Units
SCF Done: -600.223439277 Eh
Zero-point correction 0.333784 Eh
Thermal correction to Energy 0.348120 Eh
Thermal correction to Enthalpy 0.349064 Eh
Thermal correction to Gibbs Free Energy 0.293817 Eh
Sum of electronic and zero-point Energies -599.889655 Eh
Sum of electronic and thermal Energies -599.875320 Eh
Sum of electronic and thermal Enthalpies -599.874376 Eh
Sum of electronic and thermal Free Energies -599.929622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5736 0.7309 0.9492 1.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1716 -92.4811 -83.1455 0.0815 0.0872 1.7858

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