GENERAL INFO

Title: 000145340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79413
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: -600.241324249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2302 -0.1818 3.6810 3.8854

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0328 -84.7414 -94.2111 -0.9677 -3.0049 -5.1303

JOB |

Energies

Energy Value Units
SCF Done: -600.241352551 Eh
Zero-point correction 0.334530 Eh
Thermal correction to Energy 0.349449 Eh
Thermal correction to Enthalpy 0.350394 Eh
Thermal correction to Gibbs Free Energy 0.293751 Eh
Sum of electronic and zero-point Energies -599.906823 Eh
Sum of electronic and thermal Energies -599.891903 Eh
Sum of electronic and thermal Enthalpies -599.890959 Eh
Sum of electronic and thermal Free Energies -599.947602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1357 -0.7475 -3.6399 3.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5912 -84.5967 -95.0275 0.0719 -0.9737 5.4989

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