GENERAL INFO

Title: 000265389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166680
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: -900.064369305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2941 2.0180 -0.2607 2.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7707 -122.9290 -124.3009 6.4598 -2.0944 0.5108

JOB |

Energies

Energy Value Units
SCF Done: -900.064338721 Eh
Zero-point correction 0.301261 Eh
Thermal correction to Energy 0.319945 Eh
Thermal correction to Enthalpy 0.320889 Eh
Thermal correction to Gibbs Free Energy 0.250894 Eh
Sum of electronic and zero-point Energies -899.763078 Eh
Sum of electronic and thermal Energies -899.744394 Eh
Sum of electronic and thermal Enthalpies -899.743449 Eh
Sum of electronic and thermal Free Energies -899.813445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4877 0.7975 1.7223 2.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6893 -123.2224 -124.0791 3.6021 -5.9319 -0.4397

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