GENERAL INFO

Title: 000282661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177764
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: -827.351112376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4504 -0.0539 1.7285 2.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0864 -120.9368 -110.0985 -7.0229 9.0674 8.1683

JOB |

Energies

Energy Value Units
SCF Done: -827.351007165 Eh
Zero-point correction 0.341540 Eh
Thermal correction to Energy 0.361128 Eh
Thermal correction to Enthalpy 0.362072 Eh
Thermal correction to Gibbs Free Energy 0.287704 Eh
Sum of electronic and zero-point Energies -827.009467 Eh
Sum of electronic and thermal Energies -826.989879 Eh
Sum of electronic and thermal Enthalpies -826.988935 Eh
Sum of electronic and thermal Free Energies -827.063303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3254 -0.0230 1.8271 2.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2353 -120.0376 -110.6077 -6.7033 -10.2676 -6.7153

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