GENERAL INFO

Title: 000024166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 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: -752.677749100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1726 0.0953 -0.6496 1.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4489 -105.8662 -105.5713 -4.9477 -0.8539 1.0479

JOB |

Energies

Energy Value Units
SCF Done: -752.677764178 Eh
Zero-point correction 0.373135 Eh
Thermal correction to Energy 0.389791 Eh
Thermal correction to Enthalpy 0.390735 Eh
Thermal correction to Gibbs Free Energy 0.329006 Eh
Sum of electronic and zero-point Energies -752.304630 Eh
Sum of electronic and thermal Energies -752.287973 Eh
Sum of electronic and thermal Enthalpies -752.287029 Eh
Sum of electronic and thermal Free Energies -752.348758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1734 -0.0870 0.6492 1.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3689 -105.8812 -105.6478 4.9368 0.7085 1.0488

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