GENERAL INFO

Title: 000023698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 1
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: -557.417329753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5041 5.4994 -0.2130 6.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7878 -77.9435 -78.4816 -6.4201 0.2865 -0.3157

JOB |

Energies

Energy Value Units
SCF Done: -557.417320880 Eh
Zero-point correction 0.235877 Eh
Thermal correction to Energy 0.249350 Eh
Thermal correction to Enthalpy 0.250294 Eh
Thermal correction to Gibbs Free Energy 0.195705 Eh
Sum of electronic and zero-point Energies -557.181444 Eh
Sum of electronic and thermal Energies -557.167971 Eh
Sum of electronic and thermal Enthalpies -557.167027 Eh
Sum of electronic and thermal Free Energies -557.221616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4207 -5.5544 -0.1227 6.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8841 -78.4635 -78.4843 -6.6754 -0.2288 0.3927

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