GENERAL INFO

Title: 000261786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O2
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: -956.676545116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2627 0.1747 3.1651 7.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9929 -132.3491 -133.1960 9.0294 -2.4057 -1.3766

JOB |

Energies

Energy Value Units
SCF Done: -956.676533680 Eh
Zero-point correction 0.339726 Eh
Thermal correction to Energy 0.360168 Eh
Thermal correction to Enthalpy 0.361113 Eh
Thermal correction to Gibbs Free Energy 0.289181 Eh
Sum of electronic and zero-point Energies -956.336808 Eh
Sum of electronic and thermal Energies -956.316365 Eh
Sum of electronic and thermal Enthalpies -956.315421 Eh
Sum of electronic and thermal Free Energies -956.387353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2342 3.0866 0.9321 7.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1393 -131.0966 -134.9859 2.1252 0.1304 -0.5891

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