GENERAL INFO

Title: 000297314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO
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: -673.987717663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1538 -2.5901 -2.5799 3.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8146 -98.7406 -100.7356 -5.3087 -0.4373 -1.4828

JOB |

Energies

Energy Value Units
SCF Done: -673.987701657 Eh
Zero-point correction 0.300322 Eh
Thermal correction to Energy 0.315421 Eh
Thermal correction to Enthalpy 0.316365 Eh
Thermal correction to Gibbs Free Energy 0.256616 Eh
Sum of electronic and zero-point Energies -673.687379 Eh
Sum of electronic and thermal Energies -673.672281 Eh
Sum of electronic and thermal Enthalpies -673.671336 Eh
Sum of electronic and thermal Free Energies -673.731086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2657 3.2781 1.5318 3.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4040 -99.8889 -99.4729 6.1609 -0.5070 -1.4482

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