GENERAL INFO

Title: 000221524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H29N
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: -604.780861690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0556 -0.9210 0.2252 0.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5733 -100.1804 -97.1681 0.5720 -0.2925 1.3639

JOB |

Energies

Energy Value Units
SCF Done: -604.780880080 Eh
Zero-point correction 0.405833 Eh
Thermal correction to Energy 0.423335 Eh
Thermal correction to Enthalpy 0.424279 Eh
Thermal correction to Gibbs Free Energy 0.359206 Eh
Sum of electronic and zero-point Energies -604.375048 Eh
Sum of electronic and thermal Energies -604.357545 Eh
Sum of electronic and thermal Enthalpies -604.356601 Eh
Sum of electronic and thermal Free Energies -604.421674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1313 -0.8421 -0.4193 0.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4847 -99.4171 -98.0118 -0.1812 -0.0979 -1.9548

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