GENERAL INFO

Title: 000087218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -920.678736592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8430 -9.3153 1.7845 9.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3690 -152.6958 -131.3940 -11.5457 10.1931 4.7081

JOB |

Energies

Energy Value Units
SCF Done: -920.678769216 Eh
Zero-point correction 0.363128 Eh
Thermal correction to Energy 0.385420 Eh
Thermal correction to Enthalpy 0.386365 Eh
Thermal correction to Gibbs Free Energy 0.310635 Eh
Sum of electronic and zero-point Energies -920.315641 Eh
Sum of electronic and thermal Energies -920.293349 Eh
Sum of electronic and thermal Enthalpies -920.292405 Eh
Sum of electronic and thermal Free Energies -920.368134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4888 -9.5461 0.0638 9.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6931 -155.5484 -131.1823 10.2944 3.2871 -0.4677

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