GENERAL INFO

Title: 000115653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93772
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: -920.712185984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7000 -4.3685 -0.8344 4.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3464 -129.2452 -125.9206 4.3247 0.2557 2.0421

JOB |

Energies

Energy Value Units
SCF Done: -920.712182420 Eh
Zero-point correction 0.366012 Eh
Thermal correction to Energy 0.386415 Eh
Thermal correction to Enthalpy 0.387359 Eh
Thermal correction to Gibbs Free Energy 0.314586 Eh
Sum of electronic and zero-point Energies -920.346171 Eh
Sum of electronic and thermal Energies -920.325768 Eh
Sum of electronic and thermal Enthalpies -920.324823 Eh
Sum of electronic and thermal Free Energies -920.397596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3453 4.4393 -0.6722 4.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2530 -128.5365 -126.0780 4.5258 0.2946 -2.0419

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