GENERAL INFO

Title: 000201025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 1 O 1
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: -679.946773965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8603 1.7634 2.9270 3.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3877 -102.4782 -106.5999 -0.6877 1.5573 -0.6542

JOB |

Energies

Energy Value Units
SCF Done: -679.946749648 Eh
Zero-point correction 0.407267 Eh
Thermal correction to Energy 0.428566 Eh
Thermal correction to Enthalpy 0.429510 Eh
Thermal correction to Gibbs Free Energy 0.355619 Eh
Sum of electronic and zero-point Energies -679.539482 Eh
Sum of electronic and thermal Energies -679.518184 Eh
Sum of electronic and thermal Enthalpies -679.517240 Eh
Sum of electronic and thermal Free Energies -679.591131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8147 -1.8216 2.9200 3.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4580 -102.4375 -106.6685 -0.8413 -1.6056 0.7396

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