GENERAL INFO

Title: 000038298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25001
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: -880.227434828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9501 0.6979 3.0822 5.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6839 -107.0114 -126.1341 5.1445 0.9846 -4.3060

JOB |

Energies

Energy Value Units
SCF Done: -880.227439104 Eh
Zero-point correction 0.316968 Eh
Thermal correction to Energy 0.334106 Eh
Thermal correction to Enthalpy 0.335051 Eh
Thermal correction to Gibbs Free Energy 0.272367 Eh
Sum of electronic and zero-point Energies -879.910471 Eh
Sum of electronic and thermal Energies -879.893333 Eh
Sum of electronic and thermal Enthalpies -879.892389 Eh
Sum of electronic and thermal Free Energies -879.955072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9098 -0.9044 -3.0800 5.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8826 -107.6337 -125.8000 -5.8902 -1.2176 -4.7645

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