GENERAL INFO

Title: 000096718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -747.929465817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5335 0.1578 1.7871 3.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6799 -95.8020 -98.2806 -2.6614 -0.7735 -6.9004

JOB |

Energies

Energy Value Units
SCF Done: -747.929414237 Eh
Zero-point correction 0.279753 Eh
Thermal correction to Energy 0.296157 Eh
Thermal correction to Enthalpy 0.297101 Eh
Thermal correction to Gibbs Free Energy 0.233300 Eh
Sum of electronic and zero-point Energies -747.649661 Eh
Sum of electronic and thermal Energies -747.633257 Eh
Sum of electronic and thermal Enthalpies -747.632313 Eh
Sum of electronic and thermal Free Energies -747.696115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6822 -0.8969 -1.2819 3.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3653 -91.0018 -103.6715 2.0057 -0.5664 3.4474

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