GENERAL INFO

Title: 000013800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 1
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: -805.298907984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1149 4.0604 -0.7591 4.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7630 -115.5579 -116.2319 -2.0301 1.3943 3.1760

JOB |

Energies

Energy Value Units
SCF Done: -805.298871131 Eh
Zero-point correction 0.327375 Eh
Thermal correction to Energy 0.343625 Eh
Thermal correction to Enthalpy 0.344569 Eh
Thermal correction to Gibbs Free Energy 0.281231 Eh
Sum of electronic and zero-point Energies -804.971496 Eh
Sum of electronic and thermal Energies -804.955246 Eh
Sum of electronic and thermal Enthalpies -804.954302 Eh
Sum of electronic and thermal Free Energies -805.017640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1786 4.0872 0.5831 4.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9137 -115.7760 -115.9600 3.3709 1.4604 -3.1782

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