GENERAL INFO

Title: 000028876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22766
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: -880.190767883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4584 -0.6538 -1.0733 1.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4013 -111.9042 -121.0576 0.8554 11.2792 -7.9085

JOB |

Energies

Energy Value Units
SCF Done: -880.190712326 Eh
Zero-point correction 0.314921 Eh
Thermal correction to Energy 0.333806 Eh
Thermal correction to Enthalpy 0.334751 Eh
Thermal correction to Gibbs Free Energy 0.265126 Eh
Sum of electronic and zero-point Energies -879.875791 Eh
Sum of electronic and thermal Energies -879.856906 Eh
Sum of electronic and thermal Enthalpies -879.855962 Eh
Sum of electronic and thermal Free Energies -879.925586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3973 0.7210 -1.0548 1.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5479 -111.8871 -121.1471 1.7465 -11.5802 6.8303

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