GENERAL INFO

Title: 000149244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 3 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: -1087.81952068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9399 1.9998 0.1736 2.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3069 -128.2407 -148.2377 -32.9057 10.2349 -10.2050

JOB |

Energies

Energy Value Units
SCF Done: -1087.81951735 Eh
Zero-point correction 0.356706 Eh
Thermal correction to Energy 0.378526 Eh
Thermal correction to Enthalpy 0.379470 Eh
Thermal correction to Gibbs Free Energy 0.302502 Eh
Sum of electronic and zero-point Energies -1087.462812 Eh
Sum of electronic and thermal Energies -1087.440991 Eh
Sum of electronic and thermal Enthalpies -1087.440047 Eh
Sum of electronic and thermal Free Energies -1087.517015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2135 1.7690 0.5567 2.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9563 -134.9037 -151.3925 -39.0309 3.1873 -6.1405

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