GENERAL INFO

Title: 000252257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154412
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: -595.452124892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7483 -0.2738 -3.8729 3.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9586 -79.1138 -78.8729 -4.0342 -2.0760 -3.4921

JOB |

Energies

Energy Value Units
SCF Done: -595.452047948 Eh
Zero-point correction 0.241301 Eh
Thermal correction to Energy 0.255360 Eh
Thermal correction to Enthalpy 0.256304 Eh
Thermal correction to Gibbs Free Energy 0.198148 Eh
Sum of electronic and zero-point Energies -595.210747 Eh
Sum of electronic and thermal Energies -595.196688 Eh
Sum of electronic and thermal Enthalpies -595.195744 Eh
Sum of electronic and thermal Free Energies -595.253900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7979 0.3995 3.8519 3.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6151 -78.1211 -80.3214 3.8312 -2.1750 3.1481

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