GENERAL INFO

Title: 000281045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO2
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: -902.481905233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0333 0.9877 1.9825 2.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8592 -117.7310 -120.6872 2.0805 3.6255 -5.6987

JOB |

Energies

Energy Value Units
SCF Done: -902.481904613 Eh
Zero-point correction 0.350025 Eh
Thermal correction to Energy 0.368355 Eh
Thermal correction to Enthalpy 0.369299 Eh
Thermal correction to Gibbs Free Energy 0.301577 Eh
Sum of electronic and zero-point Energies -902.131880 Eh
Sum of electronic and thermal Energies -902.113549 Eh
Sum of electronic and thermal Enthalpies -902.112605 Eh
Sum of electronic and thermal Free Energies -902.180328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0528 1.4813 -1.6461 2.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7925 -121.0779 -117.2474 -4.1057 1.9918 5.4795

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