GENERAL INFO

Title: 000290081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO2
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: -900.122334821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2596 -6.1832 -1.2190 8.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6250 -137.5677 -114.3718 -12.3794 -7.6113 4.4784

JOB |

Energies

Energy Value Units
SCF Done: -900.122351984 Eh
Zero-point correction 0.304274 Eh
Thermal correction to Energy 0.322609 Eh
Thermal correction to Enthalpy 0.323553 Eh
Thermal correction to Gibbs Free Energy 0.256322 Eh
Sum of electronic and zero-point Energies -899.818078 Eh
Sum of electronic and thermal Energies -899.799743 Eh
Sum of electronic and thermal Enthalpies -899.798799 Eh
Sum of electronic and thermal Free Energies -899.866030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5057 -4.6350 -1.0364 8.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8817 -132.8647 -111.9184 -11.0131 -5.2121 5.2838

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