GENERAL INFO

Title: 000242857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27N
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: -603.579006005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2166 0.1978 -0.7542 0.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0351 -95.1429 -95.7805 -0.0108 -1.0034 0.4380

JOB |

Energies

Energy Value Units
SCF Done: -603.579044897 Eh
Zero-point correction 0.385205 Eh
Thermal correction to Energy 0.401854 Eh
Thermal correction to Enthalpy 0.402798 Eh
Thermal correction to Gibbs Free Energy 0.338960 Eh
Sum of electronic and zero-point Energies -603.193840 Eh
Sum of electronic and thermal Energies -603.177191 Eh
Sum of electronic and thermal Enthalpies -603.176247 Eh
Sum of electronic and thermal Free Energies -603.240085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2250 -0.3036 -0.7154 0.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9677 -95.2685 -95.6827 0.1634 1.0550 -0.5049

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