GENERAL INFO

Title: 000099732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63273
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: -677.561276135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2959 2.9436 -2.0553 3.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9818 -100.8617 -103.3008 1.3880 0.5205 3.4420

JOB |

Energies

Energy Value Units
SCF Done: -677.561305903 Eh
Zero-point correction 0.369140 Eh
Thermal correction to Energy 0.385437 Eh
Thermal correction to Enthalpy 0.386381 Eh
Thermal correction to Gibbs Free Energy 0.325210 Eh
Sum of electronic and zero-point Energies -677.192166 Eh
Sum of electronic and thermal Energies -677.175869 Eh
Sum of electronic and thermal Enthalpies -677.174925 Eh
Sum of electronic and thermal Free Energies -677.236095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2651 -2.0416 -2.9669 3.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0574 -98.8131 -105.4944 1.5755 -0.0471 -1.8200

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