GENERAL INFO

Title: 000055150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34357
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: -900.134899293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4632 -2.5219 -0.7946 3.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5973 -126.6153 -123.7880 4.7421 -10.7445 -0.9075

JOB |

Energies

Energy Value Units
SCF Done: -900.134838249 Eh
Zero-point correction 0.304553 Eh
Thermal correction to Energy 0.322749 Eh
Thermal correction to Enthalpy 0.323693 Eh
Thermal correction to Gibbs Free Energy 0.253822 Eh
Sum of electronic and zero-point Energies -899.830285 Eh
Sum of electronic and thermal Energies -899.812089 Eh
Sum of electronic and thermal Enthalpies -899.811145 Eh
Sum of electronic and thermal Free Energies -899.881016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5105 -2.6169 -0.0580 3.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1868 -126.7607 -124.1483 2.2346 -11.0438 -0.2588

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