GENERAL INFO

Title: 000233050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO2
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: -901.354334270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4893 -0.6537 -2.8767 2.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4779 -111.8565 -129.9898 5.1994 -4.8899 2.0855

JOB |

Energies

Energy Value Units
SCF Done: -901.354374600 Eh
Zero-point correction 0.326488 Eh
Thermal correction to Energy 0.345358 Eh
Thermal correction to Enthalpy 0.346302 Eh
Thermal correction to Gibbs Free Energy 0.277195 Eh
Sum of electronic and zero-point Energies -901.027887 Eh
Sum of electronic and thermal Energies -901.009016 Eh
Sum of electronic and thermal Enthalpies -901.008072 Eh
Sum of electronic and thermal Free Energies -901.077179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2930 -0.4467 2.9418 2.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2579 -111.1251 -130.2565 -4.7113 -4.0167 -3.2465

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