GENERAL INFO

Title: 000164015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -596.646830773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6790 2.7686 0.3886 2.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1099 -76.8513 -88.6459 4.5928 -1.3879 1.4683

JOB |

Energies

Energy Value Units
SCF Done: -596.646871481 Eh
Zero-point correction 0.263795 Eh
Thermal correction to Energy 0.277948 Eh
Thermal correction to Enthalpy 0.278893 Eh
Thermal correction to Gibbs Free Energy 0.223654 Eh
Sum of electronic and zero-point Energies -596.383076 Eh
Sum of electronic and thermal Energies -596.368923 Eh
Sum of electronic and thermal Enthalpies -596.367979 Eh
Sum of electronic and thermal Free Energies -596.423217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6431 2.7390 -0.6001 2.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0334 -77.2637 -88.4754 -4.6569 -1.1568 -1.9380

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