GENERAL INFO

Title: 000209749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 1
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: -728.070406792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8298 3.5031 -0.7672 3.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6043 -100.1825 -104.3638 -7.9028 5.0674 -4.7784

JOB |

Energies

Energy Value Units
SCF Done: -728.070413893 Eh
Zero-point correction 0.292376 Eh
Thermal correction to Energy 0.309175 Eh
Thermal correction to Enthalpy 0.310120 Eh
Thermal correction to Gibbs Free Energy 0.245267 Eh
Sum of electronic and zero-point Energies -727.778038 Eh
Sum of electronic and thermal Energies -727.761239 Eh
Sum of electronic and thermal Enthalpies -727.760294 Eh
Sum of electronic and thermal Free Energies -727.825147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9652 3.4217 -0.9525 3.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5282 -101.2151 -103.7603 -6.2062 5.5791 -4.8392

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