GENERAL INFO

Title: 000281897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191639
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: -673.979781283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7446 -3.4095 -0.6944 3.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2351 -95.2364 -99.6490 -1.9159 -2.3629 -0.2401

JOB |

Energies

Energy Value Units
SCF Done: -673.979781024 Eh
Zero-point correction 0.300189 Eh
Thermal correction to Energy 0.315709 Eh
Thermal correction to Enthalpy 0.316653 Eh
Thermal correction to Gibbs Free Energy 0.253401 Eh
Sum of electronic and zero-point Energies -673.679592 Eh
Sum of electronic and thermal Energies -673.664072 Eh
Sum of electronic and thermal Enthalpies -673.663128 Eh
Sum of electronic and thermal Free Energies -673.726380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7905 3.4679 0.1064 3.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6094 -95.4049 -99.3257 -3.1790 1.8002 1.0039

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