GENERAL INFO

Title: 000221808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO
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: -557.424293528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0544 -2.9844 2.3388 3.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1112 -83.7209 -76.6001 -0.0092 -3.1394 -0.9301

JOB |

Energies

Energy Value Units
SCF Done: -557.424256934 Eh
Zero-point correction 0.235732 Eh
Thermal correction to Energy 0.248287 Eh
Thermal correction to Enthalpy 0.249231 Eh
Thermal correction to Gibbs Free Energy 0.196172 Eh
Sum of electronic and zero-point Energies -557.188525 Eh
Sum of electronic and thermal Energies -557.175970 Eh
Sum of electronic and thermal Enthalpies -557.175026 Eh
Sum of electronic and thermal Free Energies -557.228085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0306 2.6235 2.7375 3.7918

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0653 -76.3705 -84.2757 -2.5107 0.5382 0.1399

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