GENERAL INFO

Title: 000258782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23N
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: -525.060242060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1666 -1.1891 -0.1325 1.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8928 -84.1293 -82.2424 2.0866 -1.5282 -1.2202

JOB |

Energies

Energy Value Units
SCF Done: -525.060220294 Eh
Zero-point correction 0.326505 Eh
Thermal correction to Energy 0.341080 Eh
Thermal correction to Enthalpy 0.342025 Eh
Thermal correction to Gibbs Free Energy 0.283551 Eh
Sum of electronic and zero-point Energies -524.733715 Eh
Sum of electronic and thermal Energies -524.719140 Eh
Sum of electronic and thermal Enthalpies -524.718196 Eh
Sum of electronic and thermal Free Energies -524.776669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1111 1.1837 -0.2153 1.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0498 -84.3471 -81.6992 -1.8614 2.0664 -0.6074

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