GENERAL INFO

Title: 000226003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134196
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: -557.381514607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4061 -0.8365 -0.3594 0.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7553 -70.0446 -82.0845 0.9620 -4.4267 1.5562

JOB |

Energies

Energy Value Units
SCF Done: -557.381495211 Eh
Zero-point correction 0.232509 Eh
Thermal correction to Energy 0.246327 Eh
Thermal correction to Enthalpy 0.247271 Eh
Thermal correction to Gibbs Free Energy 0.191794 Eh
Sum of electronic and zero-point Energies -557.148986 Eh
Sum of electronic and thermal Energies -557.135169 Eh
Sum of electronic and thermal Enthalpies -557.134224 Eh
Sum of electronic and thermal Free Energies -557.189701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3657 0.8997 0.2257 0.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6836 -72.7523 -79.2175 -1.7769 4.2561 5.3155

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