GENERAL INFO

Title: 000211626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30N
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -605.166655418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2577 0.4957 0.1409 8.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6424 -84.0857 -88.0579 0.4174 0.3597 1.2214

JOB |

Energies

Energy Value Units
SCF Done: -605.166502697 Eh
Zero-point correction 0.420768 Eh
Thermal correction to Energy 0.438214 Eh
Thermal correction to Enthalpy 0.439159 Eh
Thermal correction to Gibbs Free Energy 0.374842 Eh
Sum of electronic and zero-point Energies -604.745734 Eh
Sum of electronic and thermal Energies -604.728288 Eh
Sum of electronic and thermal Enthalpies -604.727344 Eh
Sum of electronic and thermal Free Energies -604.791660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5265 0.4641 0.0719 8.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7120 -83.8320 -88.3152 -0.4802 0.7826 -0.5956

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