GENERAL INFO

Title: 000003202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -519.697564117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0587 1.0785 -0.1477 4.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1732 -62.4161 -65.2166 -0.5664 -2.7098 1.7829

JOB |

Energies

Energy Value Units
SCF Done: -519.697526306 Eh
Zero-point correction 0.243466 Eh
Thermal correction to Energy 0.255927 Eh
Thermal correction to Enthalpy 0.256871 Eh
Thermal correction to Gibbs Free Energy 0.205541 Eh
Sum of electronic and zero-point Energies -519.454061 Eh
Sum of electronic and thermal Energies -519.441600 Eh
Sum of electronic and thermal Enthalpies -519.440656 Eh
Sum of electronic and thermal Free Energies -519.491985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5356 0.9271 -0.7399 3.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5468 -61.3744 -65.6661 -2.5799 -4.3857 0.4117

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