GENERAL INFO

Title: 000142276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76514
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: -677.498629024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3491 -0.6899 0.1103 2.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0716 -99.9967 -99.0183 -2.5608 4.3721 0.9752

JOB |

Energies

Energy Value Units
SCF Done: -677.498638846 Eh
Zero-point correction 0.364956 Eh
Thermal correction to Energy 0.382032 Eh
Thermal correction to Enthalpy 0.382976 Eh
Thermal correction to Gibbs Free Energy 0.322107 Eh
Sum of electronic and zero-point Energies -677.133683 Eh
Sum of electronic and thermal Energies -677.116607 Eh
Sum of electronic and thermal Enthalpies -677.115663 Eh
Sum of electronic and thermal Free Energies -677.176532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3241 0.7738 -0.0853 2.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1264 -100.2318 -98.9288 2.7252 -4.2011 1.0671

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