GENERAL INFO

Title: 000028424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23090
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: -920.693345209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5082 -3.8952 1.8063 5.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7208 -126.5781 -129.4582 -9.2576 6.4231 1.2842

JOB |

Energies

Energy Value Units
SCF Done: -920.693381015 Eh
Zero-point correction 0.366545 Eh
Thermal correction to Energy 0.386479 Eh
Thermal correction to Enthalpy 0.387423 Eh
Thermal correction to Gibbs Free Energy 0.317062 Eh
Sum of electronic and zero-point Energies -920.326836 Eh
Sum of electronic and thermal Energies -920.306902 Eh
Sum of electronic and thermal Enthalpies -920.305958 Eh
Sum of electronic and thermal Free Energies -920.376319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6590 -2.3290 1.9001 5.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5131 -120.4567 -129.9065 -6.6195 6.2885 -0.5755

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