GENERAL INFO

Title: 000042679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29739
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: -677.506438010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3721 1.2689 -0.3891 1.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0112 -92.2445 -102.8941 1.0492 -1.3601 -1.2018

JOB |

Energies

Energy Value Units
SCF Done: -677.506472267 Eh
Zero-point correction 0.366648 Eh
Thermal correction to Energy 0.383107 Eh
Thermal correction to Enthalpy 0.384051 Eh
Thermal correction to Gibbs Free Energy 0.323309 Eh
Sum of electronic and zero-point Energies -677.139824 Eh
Sum of electronic and thermal Energies -677.123365 Eh
Sum of electronic and thermal Enthalpies -677.122421 Eh
Sum of electronic and thermal Free Energies -677.183163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4176 1.2355 0.4463 1.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9966 -92.5219 -102.6830 -1.1464 -1.6287 1.5760

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