GENERAL INFO

Title: 000226102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO
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: -595.444265663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6843 2.0070 0.2808 2.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4391 -86.6186 -80.3886 2.0469 1.5107 1.2906

JOB |

Energies

Energy Value Units
SCF Done: -595.444369546 Eh
Zero-point correction 0.245076 Eh
Thermal correction to Energy 0.257212 Eh
Thermal correction to Enthalpy 0.258156 Eh
Thermal correction to Gibbs Free Energy 0.206130 Eh
Sum of electronic and zero-point Energies -595.199293 Eh
Sum of electronic and thermal Energies -595.187157 Eh
Sum of electronic and thermal Enthalpies -595.186213 Eh
Sum of electronic and thermal Free Energies -595.238240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6512 -2.0323 0.2956 2.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0816 -85.4778 -81.5613 -2.8077 -0.8086 2.8015

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