GENERAL INFO

Title: 000094130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61987
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: -826.161514163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1411 0.4502 -1.0344 7.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9674 -113.4006 -115.9519 4.6669 -4.6844 -8.3362

JOB |

Energies

Energy Value Units
SCF Done: -826.161493734 Eh
Zero-point correction 0.319440 Eh
Thermal correction to Energy 0.338630 Eh
Thermal correction to Enthalpy 0.339574 Eh
Thermal correction to Gibbs Free Energy 0.270266 Eh
Sum of electronic and zero-point Energies -825.842053 Eh
Sum of electronic and thermal Energies -825.822864 Eh
Sum of electronic and thermal Enthalpies -825.821920 Eh
Sum of electronic and thermal Free Energies -825.891228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1485 -1.0351 0.3190 7.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9058 -107.0165 -122.4091 -4.9355 4.1860 -3.8898

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