GENERAL INFO

Title: 000181537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106098
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: -600.251897918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7511 4.1171 -0.9938 4.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6369 -95.4627 -87.7008 4.5450 -3.0456 2.4221

JOB |

Energies

Energy Value Units
SCF Done: -600.251873341 Eh
Zero-point correction 0.332818 Eh
Thermal correction to Energy 0.348790 Eh
Thermal correction to Enthalpy 0.349734 Eh
Thermal correction to Gibbs Free Energy 0.287982 Eh
Sum of electronic and zero-point Energies -599.919055 Eh
Sum of electronic and thermal Energies -599.903084 Eh
Sum of electronic and thermal Enthalpies -599.902140 Eh
Sum of electronic and thermal Free Energies -599.963892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7628 -4.1522 0.8243 4.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4895 -95.9444 -87.4809 -4.9780 2.9536 2.0914

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