GENERAL INFO

Title: 000148889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 1
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: -826.226755015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0488 2.7977 -0.6505 3.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6095 -108.2780 -123.5143 11.6166 -0.9180 -2.2884

JOB |

Energies

Energy Value Units
SCF Done: -826.226710857 Eh
Zero-point correction 0.322357 Eh
Thermal correction to Energy 0.340437 Eh
Thermal correction to Enthalpy 0.341381 Eh
Thermal correction to Gibbs Free Energy 0.274126 Eh
Sum of electronic and zero-point Energies -825.904354 Eh
Sum of electronic and thermal Energies -825.886274 Eh
Sum of electronic and thermal Enthalpies -825.885329 Eh
Sum of electronic and thermal Free Energies -825.952585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0466 2.8654 0.2062 3.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2192 -107.7456 -123.8448 -10.7961 0.7689 0.0051

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