GENERAL INFO

Title: 000208220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 2
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: -900.144201809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1007 2.0127 2.6456 3.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3160 -110.3335 -131.2755 1.2479 -1.9286 -4.7762

JOB |

Energies

Energy Value Units
SCF Done: -900.144137102 Eh
Zero-point correction 0.304659 Eh
Thermal correction to Energy 0.322838 Eh
Thermal correction to Enthalpy 0.323783 Eh
Thermal correction to Gibbs Free Energy 0.256247 Eh
Sum of electronic and zero-point Energies -899.839478 Eh
Sum of electronic and thermal Energies -899.821299 Eh
Sum of electronic and thermal Enthalpies -899.820354 Eh
Sum of electronic and thermal Free Energies -899.887891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2170 1.6593 -2.8745 3.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4255 -109.3211 -131.3964 0.2200 -3.4882 1.3836

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