GENERAL INFO

Title: 000191198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 2
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: -941.762247196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9680 1.0766 1.4232 2.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6747 -121.0145 -129.0672 8.7567 2.4806 -4.5871

JOB |

Energies

Energy Value Units
SCF Done: -941.762237622 Eh
Zero-point correction 0.374942 Eh
Thermal correction to Energy 0.397111 Eh
Thermal correction to Enthalpy 0.398055 Eh
Thermal correction to Gibbs Free Energy 0.321784 Eh
Sum of electronic and zero-point Energies -941.387296 Eh
Sum of electronic and thermal Energies -941.365127 Eh
Sum of electronic and thermal Enthalpies -941.364182 Eh
Sum of electronic and thermal Free Energies -941.440454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8880 -1.0563 1.4891 2.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8193 -120.0453 -129.4259 8.3926 -2.9422 4.0620

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