GENERAL INFO

Title: 000258833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO
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: -633.470241591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7512 -0.9209 0.0543 11.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1523 -77.9125 -95.6829 12.8477 0.0815 0.5665

JOB |

Energies

Energy Value Units
SCF Done: -633.470230496 Eh
Zero-point correction 0.244661 Eh
Thermal correction to Energy 0.260100 Eh
Thermal correction to Enthalpy 0.261044 Eh
Thermal correction to Gibbs Free Energy 0.200769 Eh
Sum of electronic and zero-point Energies -633.225569 Eh
Sum of electronic and thermal Energies -633.210130 Eh
Sum of electronic and thermal Enthalpies -633.209186 Eh
Sum of electronic and thermal Free Energies -633.269462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7369 -1.0874 -0.0075 11.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8276 -78.2196 -95.6980 -13.2447 -0.1235 0.0117

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