GENERAL INFO

Title: 000233476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138716
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: -827.357642973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1984 -0.8369 -0.7207 1.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4706 -120.7840 -118.5455 -10.0393 5.3174 4.1054

JOB |

Energies

Energy Value Units
SCF Done: -827.357644073 Eh
Zero-point correction 0.340141 Eh
Thermal correction to Energy 0.360200 Eh
Thermal correction to Enthalpy 0.361145 Eh
Thermal correction to Gibbs Free Energy 0.289106 Eh
Sum of electronic and zero-point Energies -827.017503 Eh
Sum of electronic and thermal Energies -826.997444 Eh
Sum of electronic and thermal Enthalpies -826.996499 Eh
Sum of electronic and thermal Free Energies -827.068538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2144 -0.7656 -0.7916 1.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1601 -121.9420 -117.8775 -9.9521 4.4847 3.8358

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