GENERAL INFO

Title: 000047168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30518
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: -749.082579526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3133 1.0562 1.3750 2.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7838 -104.6528 -97.8229 1.4474 0.9314 5.7811

JOB |

Energies

Energy Value Units
SCF Done: -749.082542840 Eh
Zero-point correction 0.301704 Eh
Thermal correction to Energy 0.318270 Eh
Thermal correction to Enthalpy 0.319214 Eh
Thermal correction to Gibbs Free Energy 0.258383 Eh
Sum of electronic and zero-point Energies -748.780839 Eh
Sum of electronic and thermal Energies -748.764273 Eh
Sum of electronic and thermal Enthalpies -748.763329 Eh
Sum of electronic and thermal Free Energies -748.824160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3613 -1.2232 1.1750 2.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9059 -102.7052 -99.7821 1.6391 -0.8225 -6.5531

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