GENERAL INFO

Title: 000234567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O2
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: -805.546234672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0001 -0.6216 0.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9132 -124.8300 -109.2450 -8.4973 0.0012 0.0125

JOB |

Energies

Energy Value Units
SCF Done: -805.546405115 Eh
Zero-point correction 0.337860 Eh
Thermal correction to Energy 0.358420 Eh
Thermal correction to Enthalpy 0.359364 Eh
Thermal correction to Gibbs Free Energy 0.289112 Eh
Sum of electronic and zero-point Energies -805.208545 Eh
Sum of electronic and thermal Energies -805.187985 Eh
Sum of electronic and thermal Enthalpies -805.187041 Eh
Sum of electronic and thermal Free Energies -805.257293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0004 -0.6217 0.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5740 -126.1600 -108.9589 -1.5966 0.0021 0.0039

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