GENERAL INFO

Title: 000234366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27N
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: -603.501935075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4227 0.0136 0.6653 0.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0578 -93.9817 -96.4056 3.1553 4.5060 1.0962

JOB |

Energies

Energy Value Units
SCF Done: -603.501889645 Eh
Zero-point correction 0.377937 Eh
Thermal correction to Energy 0.397478 Eh
Thermal correction to Enthalpy 0.398423 Eh
Thermal correction to Gibbs Free Energy 0.327142 Eh
Sum of electronic and zero-point Energies -603.123953 Eh
Sum of electronic and thermal Energies -603.104411 Eh
Sum of electronic and thermal Enthalpies -603.103467 Eh
Sum of electronic and thermal Free Energies -603.174748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4259 0.0232 -0.6632 0.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5882 -94.6804 -96.1412 -2.3551 -4.8951 0.8669

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