GENERAL INFO

Title: 000253549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155696
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: -566.701685981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1413 0.6262 -0.4916 0.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8960 -93.5813 -93.1188 1.9432 -1.3992 1.8480

JOB |

Energies

Energy Value Units
SCF Done: -566.701690590 Eh
Zero-point correction 0.396397 Eh
Thermal correction to Energy 0.415627 Eh
Thermal correction to Enthalpy 0.416571 Eh
Thermal correction to Gibbs Free Energy 0.348805 Eh
Sum of electronic and zero-point Energies -566.305294 Eh
Sum of electronic and thermal Energies -566.286064 Eh
Sum of electronic and thermal Enthalpies -566.285120 Eh
Sum of electronic and thermal Free Energies -566.352886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1411 -0.6402 0.4738 0.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8942 -93.7208 -93.0084 -1.9841 1.3474 1.8402

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