GENERAL INFO

Title: 000205511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO
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: -827.347621275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1855 0.5075 -1.5863 2.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8636 -110.4673 -113.7632 3.6261 -5.6316 -3.4637

JOB |

Energies

Energy Value Units
SCF Done: -827.347664890 Eh
Zero-point correction 0.346089 Eh
Thermal correction to Energy 0.363949 Eh
Thermal correction to Enthalpy 0.364893 Eh
Thermal correction to Gibbs Free Energy 0.299356 Eh
Sum of electronic and zero-point Energies -827.001576 Eh
Sum of electronic and thermal Energies -826.983716 Eh
Sum of electronic and thermal Enthalpies -826.982772 Eh
Sum of electronic and thermal Free Energies -827.048309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0723 -0.7220 -1.5831 2.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0870 -111.6274 -114.1789 5.2747 5.8065 2.3732

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