GENERAL INFO

Title: 000268878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164095
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: -673.941575449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2102 -0.4746 -2.8221 4.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8247 -93.4503 -100.9231 -3.5797 -0.9905 -8.8414

JOB |

Energies

Energy Value Units
SCF Done: -673.941555934 Eh
Zero-point correction 0.299397 Eh
Thermal correction to Energy 0.314599 Eh
Thermal correction to Enthalpy 0.315543 Eh
Thermal correction to Gibbs Free Energy 0.256496 Eh
Sum of electronic and zero-point Energies -673.642159 Eh
Sum of electronic and thermal Energies -673.626957 Eh
Sum of electronic and thermal Enthalpies -673.626013 Eh
Sum of electronic and thermal Free Energies -673.685060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2885 0.6973 -2.6813 4.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2979 -89.7357 -105.1641 -2.5630 -0.5599 -5.5768

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