GENERAL INFO

Title: 000225581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO
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: -596.639774280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0546 0.3027 0.1585 1.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4992 -84.7017 -81.0551 -1.4572 -0.8514 -0.7439

JOB |

Energies

Energy Value Units
SCF Done: -596.639776000 Eh
Zero-point correction 0.267176 Eh
Thermal correction to Energy 0.279964 Eh
Thermal correction to Enthalpy 0.280908 Eh
Thermal correction to Gibbs Free Energy 0.227672 Eh
Sum of electronic and zero-point Energies -596.372600 Eh
Sum of electronic and thermal Energies -596.359812 Eh
Sum of electronic and thermal Enthalpies -596.358868 Eh
Sum of electronic and thermal Free Energies -596.412104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0504 0.3200 0.1528 1.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0930 -84.7111 -81.0877 -1.2778 -0.8992 -0.8665

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