GENERAL INFO

Title: 000191517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -749.084673477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1759 1.3691 0.7876 2.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8600 -91.0884 -103.3313 6.6855 -0.0508 0.5531

JOB |

Energies

Energy Value Units
SCF Done: -749.084692219 Eh
Zero-point correction 0.304613 Eh
Thermal correction to Energy 0.320080 Eh
Thermal correction to Enthalpy 0.321024 Eh
Thermal correction to Gibbs Free Energy 0.263368 Eh
Sum of electronic and zero-point Energies -748.780079 Eh
Sum of electronic and thermal Energies -748.764612 Eh
Sum of electronic and thermal Enthalpies -748.763668 Eh
Sum of electronic and thermal Free Energies -748.821324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1987 -1.3524 0.7524 2.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2638 -90.9763 -103.3215 6.6336 0.0909 -0.7318

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