GENERAL INFO

Title: 000133945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -804.118898443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1015 1.5130 0.6922 1.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0180 -101.3677 -118.4432 4.9850 -4.7961 -5.1944

JOB |

Energies

Energy Value Units
SCF Done: -804.118887552 Eh
Zero-point correction 0.306268 Eh
Thermal correction to Energy 0.321961 Eh
Thermal correction to Enthalpy 0.322906 Eh
Thermal correction to Gibbs Free Energy 0.264751 Eh
Sum of electronic and zero-point Energies -803.812619 Eh
Sum of electronic and thermal Energies -803.796926 Eh
Sum of electronic and thermal Enthalpies -803.795982 Eh
Sum of electronic and thermal Free Energies -803.854136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0877 1.5287 0.6587 1.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1068 -101.7540 -118.0615 4.9687 -5.1482 -5.5949

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