GENERAL INFO

Title: 000089511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58042
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: -806.531742456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0337 2.9734 -0.4680 3.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6179 -106.4456 -117.6236 -15.8806 2.7221 0.1604

JOB |

Energies

Energy Value Units
SCF Done: -806.531754101 Eh
Zero-point correction 0.349877 Eh
Thermal correction to Energy 0.367852 Eh
Thermal correction to Enthalpy 0.368796 Eh
Thermal correction to Gibbs Free Energy 0.301868 Eh
Sum of electronic and zero-point Energies -806.181877 Eh
Sum of electronic and thermal Energies -806.163902 Eh
Sum of electronic and thermal Enthalpies -806.162958 Eh
Sum of electronic and thermal Free Energies -806.229886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0217 2.9859 -0.4110 3.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0737 -106.2393 -117.7252 -15.2763 2.5944 0.6243

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