GENERAL INFO

Title: 000024156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17859
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: -752.664753560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9735 0.0323 1.5834 1.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3498 -106.1446 -104.7201 4.1475 -1.9208 -1.7497

JOB |

Energies

Energy Value Units
SCF Done: -752.664711844 Eh
Zero-point correction 0.374298 Eh
Thermal correction to Energy 0.390675 Eh
Thermal correction to Enthalpy 0.391619 Eh
Thermal correction to Gibbs Free Energy 0.330064 Eh
Sum of electronic and zero-point Energies -752.290414 Eh
Sum of electronic and thermal Energies -752.274037 Eh
Sum of electronic and thermal Enthalpies -752.273092 Eh
Sum of electronic and thermal Free Energies -752.334648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0908 -0.3202 1.4708 1.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0800 -106.6458 -104.3355 3.8892 2.4198 1.0958

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