GENERAL INFO

Title: 000102475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82011
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: -805.381992070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9277 2.0595 -1.4110 2.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8553 -111.6342 -113.1241 -3.7687 -0.0725 -4.1295

JOB |

Energies

Energy Value Units
SCF Done: -805.381957125 Eh
Zero-point correction 0.326928 Eh
Thermal correction to Energy 0.345367 Eh
Thermal correction to Enthalpy 0.346311 Eh
Thermal correction to Gibbs Free Energy 0.278861 Eh
Sum of electronic and zero-point Energies -805.055029 Eh
Sum of electronic and thermal Energies -805.036590 Eh
Sum of electronic and thermal Enthalpies -805.035646 Eh
Sum of electronic and thermal Free Energies -805.103096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8213 2.0609 -1.4735 2.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0906 -112.5214 -112.8984 -3.1799 0.1143 -4.1046

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