GENERAL INFO

Title: 000075455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 1 O 2
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: -753.848094221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9149 -0.9620 -2.5453 2.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2551 -106.2681 -111.0206 -3.4563 -5.3417 -1.6095

JOB |

Energies

Energy Value Units
SCF Done: -753.848090584 Eh
Zero-point correction 0.386930 Eh
Thermal correction to Energy 0.408976 Eh
Thermal correction to Enthalpy 0.409920 Eh
Thermal correction to Gibbs Free Energy 0.330985 Eh
Sum of electronic and zero-point Energies -753.461161 Eh
Sum of electronic and thermal Energies -753.439115 Eh
Sum of electronic and thermal Enthalpies -753.438170 Eh
Sum of electronic and thermal Free Energies -753.517106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8972 1.0301 -2.5250 2.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3798 -106.4779 -111.0527 -3.6348 5.5365 1.8716

Report data Creative Commons License
This HTML file Creative Commons License