GENERAL INFO

Title: 000257428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O2
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: -955.397123864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1086 3.1320 1.7607 4.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4152 -115.2313 -123.7801 13.6841 -3.8347 7.0112

JOB |

Energies

Energy Value Units
SCF Done: -955.397123450 Eh
Zero-point correction 0.319061 Eh
Thermal correction to Energy 0.339214 Eh
Thermal correction to Enthalpy 0.340159 Eh
Thermal correction to Gibbs Free Energy 0.269233 Eh
Sum of electronic and zero-point Energies -955.078062 Eh
Sum of electronic and thermal Energies -955.057909 Eh
Sum of electronic and thermal Enthalpies -955.056965 Eh
Sum of electronic and thermal Free Energies -955.127891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2312 3.3311 1.0150 4.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7469 -112.8883 -126.5512 12.3102 -4.1846 6.6730

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