GENERAL INFO

Title: 000064369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -599.033180230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2718 -1.2527 -2.0963 2.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4015 -85.1665 -85.5449 5.5616 9.0840 0.3016

JOB |

Energies

Energy Value Units
SCF Done: -599.033048190 Eh
Zero-point correction 0.314383 Eh
Thermal correction to Energy 0.327154 Eh
Thermal correction to Enthalpy 0.328098 Eh
Thermal correction to Gibbs Free Energy 0.274832 Eh
Sum of electronic and zero-point Energies -598.718665 Eh
Sum of electronic and thermal Energies -598.705894 Eh
Sum of electronic and thermal Enthalpies -598.704950 Eh
Sum of electronic and thermal Free Energies -598.758216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2429 -0.2974 -2.4387 2.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9165 -85.4939 -85.5162 1.4512 10.4714 0.1941

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