GENERAL INFO

Title: 000197861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120624
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: -599.030468769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6615 -2.8035 -0.3421 2.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8085 -94.4118 -84.1699 -9.3796 0.3989 1.8317

JOB |

Energies

Energy Value Units
SCF Done: -599.030402318 Eh
Zero-point correction 0.311714 Eh
Thermal correction to Energy 0.324631 Eh
Thermal correction to Enthalpy 0.325575 Eh
Thermal correction to Gibbs Free Energy 0.272198 Eh
Sum of electronic and zero-point Energies -598.718688 Eh
Sum of electronic and thermal Energies -598.705771 Eh
Sum of electronic and thermal Enthalpies -598.704827 Eh
Sum of electronic and thermal Free Energies -598.758204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6436 -2.7697 0.5716 2.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6759 -95.0048 -83.9296 9.3511 -0.4837 -1.0409

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