GENERAL INFO

Title: 000201515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119502
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: -599.070975498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0073 2.4789 1.4929 4.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3309 -88.7410 -83.9999 -9.3317 -7.2077 -3.2981

JOB |

Energies

Energy Value Units
SCF Done: -599.070919802 Eh
Zero-point correction 0.311823 Eh
Thermal correction to Energy 0.325976 Eh
Thermal correction to Enthalpy 0.326920 Eh
Thermal correction to Gibbs Free Energy 0.271082 Eh
Sum of electronic and zero-point Energies -598.759097 Eh
Sum of electronic and thermal Energies -598.744944 Eh
Sum of electronic and thermal Enthalpies -598.744000 Eh
Sum of electronic and thermal Free Energies -598.799838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9347 2.5750 1.5237 4.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2307 -89.3666 -84.0287 -9.9467 -7.2236 -3.5954

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