GENERAL INFO

Title: 000032680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -805.383127541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5393 2.7146 0.8646 4.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3820 -110.5654 -113.9077 -1.9593 0.7169 -3.1541

JOB |

Energies

Energy Value Units
SCF Done: -805.383196339 Eh
Zero-point correction 0.332122 Eh
Thermal correction to Energy 0.347166 Eh
Thermal correction to Enthalpy 0.348110 Eh
Thermal correction to Gibbs Free Energy 0.289625 Eh
Sum of electronic and zero-point Energies -805.051075 Eh
Sum of electronic and thermal Energies -805.036030 Eh
Sum of electronic and thermal Enthalpies -805.035086 Eh
Sum of electronic and thermal Free Energies -805.093572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5108 2.7266 -0.9388 4.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2318 -110.3708 -114.0781 1.5021 0.7763 3.0814

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