GENERAL INFO

Title: 000197018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 3
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: -975.253313335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8473 -1.5783 -1.9393 2.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3131 -103.6587 -135.7841 -2.0068 -6.1200 2.9905

JOB |

Energies

Energy Value Units
SCF Done: -975.253367913 Eh
Zero-point correction 0.310691 Eh
Thermal correction to Energy 0.328246 Eh
Thermal correction to Enthalpy 0.329190 Eh
Thermal correction to Gibbs Free Energy 0.266153 Eh
Sum of electronic and zero-point Energies -974.942677 Eh
Sum of electronic and thermal Energies -974.925122 Eh
Sum of electronic and thermal Enthalpies -974.924177 Eh
Sum of electronic and thermal Free Energies -974.987215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0250 -1.4379 -1.9617 2.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6542 -119.6606 -135.5947 -5.5344 -5.8591 -4.1676

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