GENERAL INFO

Title: 000036016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 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: -677.544331477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3423 1.3968 -1.0894 1.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4572 -102.5432 -100.7394 -1.1678 0.3484 2.8017

JOB |

Energies

Energy Value Units
SCF Done: -677.544408894 Eh
Zero-point correction 0.368058 Eh
Thermal correction to Energy 0.383777 Eh
Thermal correction to Enthalpy 0.384721 Eh
Thermal correction to Gibbs Free Energy 0.326240 Eh
Sum of electronic and zero-point Energies -677.176351 Eh
Sum of electronic and thermal Energies -677.160632 Eh
Sum of electronic and thermal Enthalpies -677.159688 Eh
Sum of electronic and thermal Free Energies -677.218169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2735 -1.3383 1.1791 1.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6048 -102.0957 -101.0495 1.3715 -0.7966 2.8120

Report data Creative Commons License
This HTML file Creative Commons License