GENERAL INFO

Title: 000222736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27NO
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: -678.685988201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6558 -0.8224 -0.6542 1.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6077 -97.7652 -100.1115 2.2740 -2.0947 0.5390

JOB |

Energies

Energy Value Units
SCF Done: -678.686019108 Eh
Zero-point correction 0.383713 Eh
Thermal correction to Energy 0.402513 Eh
Thermal correction to Enthalpy 0.403457 Eh
Thermal correction to Gibbs Free Energy 0.336917 Eh
Sum of electronic and zero-point Energies -678.302306 Eh
Sum of electronic and thermal Energies -678.283507 Eh
Sum of electronic and thermal Enthalpies -678.282562 Eh
Sum of electronic and thermal Free Energies -678.349102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6538 0.7707 -0.7163 1.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7258 -97.9279 -100.0692 2.5369 1.7868 -0.6917

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