GENERAL INFO

Title: 000247373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150070
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: -956.590339270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0717 -0.0545 2.0852 2.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2073 -126.0145 -126.0580 -6.5339 -0.5412 -0.2918

JOB |

Energies

Energy Value Units
SCF Done: -956.590325297 Eh
Zero-point correction 0.337607 Eh
Thermal correction to Energy 0.359814 Eh
Thermal correction to Enthalpy 0.360758 Eh
Thermal correction to Gibbs Free Energy 0.282023 Eh
Sum of electronic and zero-point Energies -956.252718 Eh
Sum of electronic and thermal Energies -956.230511 Eh
Sum of electronic and thermal Enthalpies -956.229567 Eh
Sum of electronic and thermal Free Energies -956.308302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1817 -0.2922 1.9481 2.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8699 -125.8607 -125.0428 -6.7927 -0.0637 -0.2060

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