GENERAL INFO

Title: 000042059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26999
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: -671.816501265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3721 2.2795 -0.5075 2.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0485 -86.5557 -93.1261 1.2168 -0.0157 1.0155

JOB |

Energies

Energy Value Units
SCF Done: -671.816498708 Eh
Zero-point correction 0.267631 Eh
Thermal correction to Energy 0.283281 Eh
Thermal correction to Enthalpy 0.284225 Eh
Thermal correction to Gibbs Free Energy 0.223805 Eh
Sum of electronic and zero-point Energies -671.548868 Eh
Sum of electronic and thermal Energies -671.533218 Eh
Sum of electronic and thermal Enthalpies -671.532274 Eh
Sum of electronic and thermal Free Energies -671.592694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3173 2.3202 -0.4656 2.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5083 -87.0059 -92.9116 1.4777 0.8921 1.2474

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