GENERAL INFO

Title: 000206110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N
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: -601.185361493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5932 -0.7822 0.2155 1.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4648 -93.2384 -93.3500 -0.9590 -1.4664 -3.0662

JOB |

Energies

Energy Value Units
SCF Done: -601.185300570 Eh
Zero-point correction 0.336213 Eh
Thermal correction to Energy 0.352835 Eh
Thermal correction to Enthalpy 0.353779 Eh
Thermal correction to Gibbs Free Energy 0.291986 Eh
Sum of electronic and zero-point Energies -600.849088 Eh
Sum of electronic and thermal Energies -600.832466 Eh
Sum of electronic and thermal Enthalpies -600.831522 Eh
Sum of electronic and thermal Free Energies -600.893314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5763 -0.6723 -0.4767 1.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5923 -90.3046 -96.4658 0.3058 -1.5627 0.5123

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