GENERAL INFO

Title: 000180145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 1 O 2
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: -675.338910632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4789 4.0245 2.1329 4.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3097 -103.3738 -91.6144 -2.4237 5.0124 -5.1809

JOB |

Energies

Energy Value Units
SCF Done: -675.338935482 Eh
Zero-point correction 0.328529 Eh
Thermal correction to Energy 0.348122 Eh
Thermal correction to Enthalpy 0.349066 Eh
Thermal correction to Gibbs Free Energy 0.279654 Eh
Sum of electronic and zero-point Energies -675.010406 Eh
Sum of electronic and thermal Energies -674.990813 Eh
Sum of electronic and thermal Enthalpies -674.989869 Eh
Sum of electronic and thermal Free Energies -675.059282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6387 -4.0479 -1.9656 4.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7713 -104.9546 -92.2012 3.1654 -4.1653 -5.3469

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