GENERAL INFO

Title: 000090196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 2
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: -671.792370772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9871 -1.5629 0.8936 2.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8148 -94.7776 -86.6007 -5.7308 -2.1413 3.4957

JOB |

Energies

Energy Value Units
SCF Done: -671.792328283 Eh
Zero-point correction 0.267606 Eh
Thermal correction to Energy 0.283629 Eh
Thermal correction to Enthalpy 0.284573 Eh
Thermal correction to Gibbs Free Energy 0.220039 Eh
Sum of electronic and zero-point Energies -671.524722 Eh
Sum of electronic and thermal Energies -671.508699 Eh
Sum of electronic and thermal Enthalpies -671.507755 Eh
Sum of electronic and thermal Free Energies -671.572289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9853 0.9186 -1.5498 2.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0404 -90.2219 -91.4105 5.5266 -0.6415 5.2457

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