GENERAL INFO

Title: 000059150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -806.525550954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0958 -3.5291 -0.7338 3.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7983 -117.4402 -114.1044 2.4901 -0.9426 -2.7332

JOB |

Energies

Energy Value Units
SCF Done: -806.525597589 Eh
Zero-point correction 0.350821 Eh
Thermal correction to Energy 0.368120 Eh
Thermal correction to Enthalpy 0.369064 Eh
Thermal correction to Gibbs Free Energy 0.304368 Eh
Sum of electronic and zero-point Energies -806.174777 Eh
Sum of electronic and thermal Energies -806.157478 Eh
Sum of electronic and thermal Enthalpies -806.156534 Eh
Sum of electronic and thermal Free Energies -806.221229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0834 -3.5894 0.3369 3.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8009 -118.1491 -113.5201 -3.2007 -1.2270 2.3056

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