GENERAL INFO

Title: 000177762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 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: -755.081699980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8689 -1.0257 -0.9239 2.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5716 -105.9528 -112.2511 -4.7791 9.0189 3.8308

JOB |

Energies

Energy Value Units
SCF Done: -755.081698872 Eh
Zero-point correction 0.411828 Eh
Thermal correction to Energy 0.434032 Eh
Thermal correction to Enthalpy 0.434976 Eh
Thermal correction to Gibbs Free Energy 0.357565 Eh
Sum of electronic and zero-point Energies -754.669871 Eh
Sum of electronic and thermal Energies -754.647667 Eh
Sum of electronic and thermal Enthalpies -754.646722 Eh
Sum of electronic and thermal Free Energies -754.724134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7344 -1.2113 -0.9619 2.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8887 -105.0728 -112.1925 -4.0886 9.4004 2.9705

Report data Creative Commons License
This HTML file Creative Commons License