GENERAL INFO

Title: 000200077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120342
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: -728.046661263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6112 -3.8755 0.8912 4.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4062 -103.6115 -98.4696 -7.3269 1.7698 3.9738

JOB |

Energies

Energy Value Units
SCF Done: -728.046643621 Eh
Zero-point correction 0.294162 Eh
Thermal correction to Energy 0.308696 Eh
Thermal correction to Enthalpy 0.309640 Eh
Thermal correction to Gibbs Free Energy 0.250872 Eh
Sum of electronic and zero-point Energies -727.752482 Eh
Sum of electronic and thermal Energies -727.737948 Eh
Sum of electronic and thermal Enthalpies -727.737004 Eh
Sum of electronic and thermal Free Energies -727.795771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4879 -3.8484 1.1760 4.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8550 -104.5179 -99.0554 -6.9320 2.1076 4.4972

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