GENERAL INFO

Title: 000019480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 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: -523.902717669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2304 0.3725 -0.7994 0.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8507 -81.1644 -81.4046 1.2353 -2.1728 1.8181

JOB |

Energies

Energy Value Units
SCF Done: -523.902908988 Eh
Zero-point correction 0.309832 Eh
Thermal correction to Energy 0.321408 Eh
Thermal correction to Enthalpy 0.322352 Eh
Thermal correction to Gibbs Free Energy 0.273091 Eh
Sum of electronic and zero-point Energies -523.593077 Eh
Sum of electronic and thermal Energies -523.581501 Eh
Sum of electronic and thermal Enthalpies -523.580557 Eh
Sum of electronic and thermal Free Energies -523.629818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2388 -0.2823 0.8334 0.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8742 -80.7653 -81.7883 -0.9935 2.2739 1.7376

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