GENERAL INFO

Title: 000201485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 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: -866.595983783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1528 0.5578 -0.1371 2.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5584 -116.8927 -119.1837 2.9465 -4.6123 -2.6993

JOB |

Energies

Energy Value Units
SCF Done: -866.596031559 Eh
Zero-point correction 0.373304 Eh
Thermal correction to Energy 0.392123 Eh
Thermal correction to Enthalpy 0.393067 Eh
Thermal correction to Gibbs Free Energy 0.326329 Eh
Sum of electronic and zero-point Energies -866.222728 Eh
Sum of electronic and thermal Energies -866.203909 Eh
Sum of electronic and thermal Enthalpies -866.202964 Eh
Sum of electronic and thermal Free Energies -866.269703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1493 0.5221 0.2682 2.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4357 -116.5786 -120.0732 -2.9455 -5.2534 2.4808

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