GENERAL INFO

Title: 000261931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168860
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: -956.648819452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7198 -0.8668 -1.1041 3.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1806 -126.7513 -120.7338 -7.8579 7.0571 -6.1990

JOB |

Energies

Energy Value Units
SCF Done: -956.648734386 Eh
Zero-point correction 0.344724 Eh
Thermal correction to Energy 0.363087 Eh
Thermal correction to Enthalpy 0.364031 Eh
Thermal correction to Gibbs Free Energy 0.297893 Eh
Sum of electronic and zero-point Energies -956.304010 Eh
Sum of electronic and thermal Energies -956.285648 Eh
Sum of electronic and thermal Enthalpies -956.284704 Eh
Sum of electronic and thermal Free Energies -956.350841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6580 -0.5543 -1.4105 3.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3774 -114.7193 -130.0293 -9.0113 1.1186 2.9598

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