GENERAL INFO

Title: 000027921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18238
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: -941.719915565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4041 0.7874 -0.3194 1.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6227 -117.5334 -133.4870 -4.0227 -0.0928 -1.3971

JOB |

Energies

Energy Value Units
SCF Done: -941.719962762 Eh
Zero-point correction 0.375366 Eh
Thermal correction to Energy 0.396589 Eh
Thermal correction to Enthalpy 0.397533 Eh
Thermal correction to Gibbs Free Energy 0.324270 Eh
Sum of electronic and zero-point Energies -941.344597 Eh
Sum of electronic and thermal Energies -941.323374 Eh
Sum of electronic and thermal Enthalpies -941.322430 Eh
Sum of electronic and thermal Free Energies -941.395693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3653 0.8383 0.3548 1.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5232 -117.9838 -133.4425 4.4790 -0.0098 1.6053

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