GENERAL INFO

Title: 000299693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187847
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: -595.492663432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5598 -3.8847 0.1288 4.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0934 -78.0736 -86.0903 -14.5805 0.4939 -0.3667

JOB |

Energies

Energy Value Units
SCF Done: -595.492666736 Eh
Zero-point correction 0.243690 Eh
Thermal correction to Energy 0.255834 Eh
Thermal correction to Enthalpy 0.256778 Eh
Thermal correction to Gibbs Free Energy 0.204990 Eh
Sum of electronic and zero-point Energies -595.248977 Eh
Sum of electronic and thermal Energies -595.236833 Eh
Sum of electronic and thermal Enthalpies -595.235889 Eh
Sum of electronic and thermal Free Energies -595.287677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4925 -3.9117 0.1106 4.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5612 -78.7572 -86.0940 -14.5907 0.4313 -0.3169

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