GENERAL INFO

Title: 000096793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64017
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: -866.596623307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2555 -0.1291 -0.7489 1.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9572 -119.7045 -119.9907 -4.6316 -10.0759 -0.7093

JOB |

Energies

Energy Value Units
SCF Done: -866.596521842 Eh
Zero-point correction 0.373787 Eh
Thermal correction to Energy 0.392651 Eh
Thermal correction to Enthalpy 0.393595 Eh
Thermal correction to Gibbs Free Energy 0.324866 Eh
Sum of electronic and zero-point Energies -866.222735 Eh
Sum of electronic and thermal Energies -866.203871 Eh
Sum of electronic and thermal Enthalpies -866.202927 Eh
Sum of electronic and thermal Free Energies -866.271656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2612 -0.3878 0.6429 1.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1849 -119.7646 -119.5612 7.7925 -7.4607 0.4005

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