GENERAL INFO

Title: 000010669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 2
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: -903.659712807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5718 -0.7704 -0.8367 1.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1553 -114.9107 -118.6495 7.1270 2.0276 7.5751

JOB |

Energies

Energy Value Units
SCF Done: -903.659660110 Eh
Zero-point correction 0.367858 Eh
Thermal correction to Energy 0.388427 Eh
Thermal correction to Enthalpy 0.389371 Eh
Thermal correction to Gibbs Free Energy 0.316076 Eh
Sum of electronic and zero-point Energies -903.291802 Eh
Sum of electronic and thermal Energies -903.271233 Eh
Sum of electronic and thermal Enthalpies -903.270289 Eh
Sum of electronic and thermal Free Energies -903.343584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0674 -0.9526 -0.8420 1.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2943 -124.0195 -118.6401 3.2733 6.5655 4.2941

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