GENERAL INFO

Title: 000246288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151791
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: -557.374715573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1479 -0.0578 1.9998 2.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0369 -70.4882 -80.5781 -1.0012 -9.5593 2.8627

JOB |

Energies

Energy Value Units
SCF Done: -557.374703223 Eh
Zero-point correction 0.237476 Eh
Thermal correction to Energy 0.249656 Eh
Thermal correction to Enthalpy 0.250600 Eh
Thermal correction to Gibbs Free Energy 0.198212 Eh
Sum of electronic and zero-point Energies -557.137228 Eh
Sum of electronic and thermal Energies -557.125047 Eh
Sum of electronic and thermal Enthalpies -557.124103 Eh
Sum of electronic and thermal Free Energies -557.176491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1501 -0.0376 1.9990 2.3065

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6106 -70.2710 -80.8852 -1.4985 9.1646 -2.3759

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