GENERAL INFO

Title: 000145556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -601.194128871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3166 0.0436 -1.2425 1.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2266 -86.2960 -96.9376 0.6074 -14.8088 0.4941

JOB |

Energies

Energy Value Units
SCF Done: -601.194113177 Eh
Zero-point correction 0.338237 Eh
Thermal correction to Energy 0.354573 Eh
Thermal correction to Enthalpy 0.355517 Eh
Thermal correction to Gibbs Free Energy 0.292087 Eh
Sum of electronic and zero-point Energies -600.855876 Eh
Sum of electronic and thermal Energies -600.839540 Eh
Sum of electronic and thermal Enthalpies -600.838596 Eh
Sum of electronic and thermal Free Energies -600.902026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3137 -0.1468 1.2354 1.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9545 -86.3935 -96.9450 1.5980 -14.3646 1.1343

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