GENERAL INFO

Title: 000040271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -676.693863554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2229 1.7218 -0.8717 11.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2252 -82.9286 -89.7695 -0.5253 1.8995 -0.3142

JOB |

Energies

Energy Value Units
SCF Done: -676.693784572 Eh
Zero-point correction 0.356325 Eh
Thermal correction to Energy 0.374136 Eh
Thermal correction to Enthalpy 0.375081 Eh
Thermal correction to Gibbs Free Energy 0.309037 Eh
Sum of electronic and zero-point Energies -676.337459 Eh
Sum of electronic and thermal Energies -676.319648 Eh
Sum of electronic and thermal Enthalpies -676.318704 Eh
Sum of electronic and thermal Free Energies -676.384748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1846 -1.4850 0.0225 10.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0510 -83.1614 -89.6557 -0.8963 0.0320 1.2221

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