GENERAL INFO

Title: 000113600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 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: -879.333636695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4163 -0.5968 -1.2337 2.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8003 -96.1957 -122.0874 7.9078 1.7148 1.3545

JOB |

Energies

Energy Value Units
SCF Done: -879.333654058 Eh
Zero-point correction 0.308822 Eh
Thermal correction to Energy 0.327472 Eh
Thermal correction to Enthalpy 0.328416 Eh
Thermal correction to Gibbs Free Energy 0.260509 Eh
Sum of electronic and zero-point Energies -879.024832 Eh
Sum of electronic and thermal Energies -879.006183 Eh
Sum of electronic and thermal Enthalpies -879.005238 Eh
Sum of electronic and thermal Free Energies -879.073145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3669 -0.6748 -1.2866 2.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4695 -95.9538 -122.1113 7.7657 0.0816 -1.2704

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