GENERAL INFO

Title: 000256489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H29N
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: -566.718232577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0122 1.0131 -1.0447 1.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1506 -99.8139 -91.5931 -0.0966 0.0728 4.9542

JOB |

Energies

Energy Value Units
SCF Done: -566.718216122 Eh
Zero-point correction 0.397384 Eh
Thermal correction to Energy 0.416895 Eh
Thermal correction to Enthalpy 0.417839 Eh
Thermal correction to Gibbs Free Energy 0.348955 Eh
Sum of electronic and zero-point Energies -566.320832 Eh
Sum of electronic and thermal Energies -566.301321 Eh
Sum of electronic and thermal Enthalpies -566.300377 Eh
Sum of electronic and thermal Free Energies -566.369262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0094 -0.9940 1.0631 1.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1499 -99.6318 -91.8100 -0.0593 0.0200 5.1180

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