GENERAL INFO

Title: 000236354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136462
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: -557.419805446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7940 -0.6588 0.3064 4.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5810 -71.8934 -76.1079 -1.7480 2.8839 -0.5783

JOB |

Energies

Energy Value Units
SCF Done: -557.419790266 Eh
Zero-point correction 0.232917 Eh
Thermal correction to Energy 0.246678 Eh
Thermal correction to Enthalpy 0.247622 Eh
Thermal correction to Gibbs Free Energy 0.191884 Eh
Sum of electronic and zero-point Energies -557.186874 Eh
Sum of electronic and thermal Energies -557.173113 Eh
Sum of electronic and thermal Enthalpies -557.172168 Eh
Sum of electronic and thermal Free Energies -557.227906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7919 0.7316 0.1229 4.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1073 -72.0849 -76.0145 -2.7495 -2.1813 -1.0036

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