GENERAL INFO

Title: 000240396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H29NO2
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: -755.109212840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5138 0.7349 1.6798 2.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9096 -102.7115 -109.5772 9.6490 5.6293 -3.9952

JOB |

Energies

Energy Value Units
SCF Done: -755.109238674 Eh
Zero-point correction 0.411260 Eh
Thermal correction to Energy 0.433705 Eh
Thermal correction to Enthalpy 0.434649 Eh
Thermal correction to Gibbs Free Energy 0.354820 Eh
Sum of electronic and zero-point Energies -754.697979 Eh
Sum of electronic and thermal Energies -754.675533 Eh
Sum of electronic and thermal Enthalpies -754.674589 Eh
Sum of electronic and thermal Free Energies -754.754418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4866 0.8229 -1.6635 2.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2639 -103.9513 -109.4022 -10.5178 5.4859 4.3551

Report data Creative Commons License
This HTML file Creative Commons License