GENERAL INFO

Title: 000040594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -729.221656732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9477 -0.8301 -2.4272 2.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8177 -95.4367 -103.6265 0.2908 3.9577 -4.6165

JOB |

Energies

Energy Value Units
SCF Done: -729.221677675 Eh
Zero-point correction 0.312820 Eh
Thermal correction to Energy 0.330423 Eh
Thermal correction to Enthalpy 0.331367 Eh
Thermal correction to Gibbs Free Energy 0.266101 Eh
Sum of electronic and zero-point Energies -728.908858 Eh
Sum of electronic and thermal Energies -728.891255 Eh
Sum of electronic and thermal Enthalpies -728.890311 Eh
Sum of electronic and thermal Free Energies -728.955577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6185 0.1322 -2.2007 2.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5555 -94.0316 -105.5101 -1.9464 1.0036 1.3244

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