GENERAL INFO

Title: 000240974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H31N
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: -605.976558629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1312 -1.0484 -0.4747 1.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5780 -103.7243 -96.7990 0.3301 0.2196 0.1167

JOB |

Energies

Energy Value Units
SCF Done: -605.976561170 Eh
Zero-point correction 0.424293 Eh
Thermal correction to Energy 0.445543 Eh
Thermal correction to Enthalpy 0.446487 Eh
Thermal correction to Gibbs Free Energy 0.371596 Eh
Sum of electronic and zero-point Energies -605.552269 Eh
Sum of electronic and thermal Energies -605.531018 Eh
Sum of electronic and thermal Enthalpies -605.530074 Eh
Sum of electronic and thermal Free Energies -605.604965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1304 1.0482 0.4754 1.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5785 -103.7671 -96.7926 -0.3168 -0.2109 0.1035

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