GENERAL INFO

Title: 000029817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22186
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: -866.568549495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9473 -1.3569 0.8817 2.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6441 -123.4741 -121.2171 -6.9027 5.8924 -2.0398

JOB |

Energies

Energy Value Units
SCF Done: -866.568525495 Eh
Zero-point correction 0.370416 Eh
Thermal correction to Energy 0.390529 Eh
Thermal correction to Enthalpy 0.391473 Eh
Thermal correction to Gibbs Free Energy 0.318725 Eh
Sum of electronic and zero-point Energies -866.198109 Eh
Sum of electronic and thermal Energies -866.177996 Eh
Sum of electronic and thermal Enthalpies -866.177052 Eh
Sum of electronic and thermal Free Energies -866.249801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9655 -1.3531 0.8465 2.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8267 -123.5520 -121.2578 -6.7453 5.7137 -2.0976

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