GENERAL INFO

Title: 000232631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138971
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: -557.378249350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3969 1.5233 0.7784 2.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2387 -76.7944 -76.6570 -0.1204 -3.0959 -2.0704

JOB |

Energies

Energy Value Units
SCF Done: -557.378280282 Eh
Zero-point correction 0.238168 Eh
Thermal correction to Energy 0.249926 Eh
Thermal correction to Enthalpy 0.250870 Eh
Thermal correction to Gibbs Free Energy 0.199797 Eh
Sum of electronic and zero-point Energies -557.140112 Eh
Sum of electronic and thermal Energies -557.128354 Eh
Sum of electronic and thermal Enthalpies -557.127410 Eh
Sum of electronic and thermal Free Energies -557.178483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3789 1.4514 -0.9319 2.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7040 -76.4020 -77.0214 -0.3194 -3.0290 2.0316

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