GENERAL INFO

Title: 000213515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO2
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: -749.115515654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9356 1.1832 -0.3783 3.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8898 -100.7525 -100.6336 -4.6944 4.9546 0.8484

JOB |

Energies

Energy Value Units
SCF Done: -749.115493303 Eh
Zero-point correction 0.303797 Eh
Thermal correction to Energy 0.320226 Eh
Thermal correction to Enthalpy 0.321170 Eh
Thermal correction to Gibbs Free Energy 0.258211 Eh
Sum of electronic and zero-point Energies -748.811696 Eh
Sum of electronic and thermal Energies -748.795267 Eh
Sum of electronic and thermal Enthalpies -748.794323 Eh
Sum of electronic and thermal Free Energies -748.857282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9760 1.1349 -0.1110 3.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2166 -100.7709 -100.0767 6.3597 2.4641 -0.5122

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