GENERAL INFO

Title: 000251290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155146
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: -595.477076236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0778 -4.5097 0.5176 4.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4029 -86.5876 -85.4184 -5.2168 0.7911 3.4551

JOB |

Energies

Energy Value Units
SCF Done: -595.477065027 Eh
Zero-point correction 0.243570 Eh
Thermal correction to Energy 0.256266 Eh
Thermal correction to Enthalpy 0.257210 Eh
Thermal correction to Gibbs Free Energy 0.204660 Eh
Sum of electronic and zero-point Energies -595.233495 Eh
Sum of electronic and thermal Energies -595.220799 Eh
Sum of electronic and thermal Enthalpies -595.219855 Eh
Sum of electronic and thermal Free Energies -595.272405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0696 4.4939 0.6532 4.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6431 -86.6386 -85.7747 -4.6752 -0.6544 -3.9156

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