GENERAL INFO

Title: 000048102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30701
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: -596.659610260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5929 -3.1590 1.9859 4.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9766 -85.9466 -86.0799 -3.3033 1.9958 2.9647

JOB |

Energies

Energy Value Units
SCF Done: -596.659615118 Eh
Zero-point correction 0.263644 Eh
Thermal correction to Energy 0.278203 Eh
Thermal correction to Enthalpy 0.279147 Eh
Thermal correction to Gibbs Free Energy 0.221875 Eh
Sum of electronic and zero-point Energies -596.395971 Eh
Sum of electronic and thermal Energies -596.381412 Eh
Sum of electronic and thermal Enthalpies -596.380468 Eh
Sum of electronic and thermal Free Energies -596.437740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1975 3.5906 -1.4608 4.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4104 -85.9169 -85.0370 4.0949 -1.4491 2.5034

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