GENERAL INFO

Title: 000063447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 1
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: -880.317072266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1699 1.1107 -0.2011 1.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2967 -129.3805 -118.4791 4.7390 0.3599 0.7894

JOB |

Energies

Energy Value Units
SCF Done: -880.317081976 Eh
Zero-point correction 0.312729 Eh
Thermal correction to Energy 0.331663 Eh
Thermal correction to Enthalpy 0.332607 Eh
Thermal correction to Gibbs Free Energy 0.265130 Eh
Sum of electronic and zero-point Energies -880.004353 Eh
Sum of electronic and thermal Energies -879.985419 Eh
Sum of electronic and thermal Enthalpies -879.984475 Eh
Sum of electronic and thermal Free Energies -880.051952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1854 1.0433 0.3864 1.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2711 -128.9120 -119.0897 -4.1979 -0.3233 -2.6258

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