GENERAL INFO

Title: 000279549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175340
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: -557.405767351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5846 -2.9130 -0.6380 3.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8829 -89.0249 -71.6238 6.6878 3.2945 2.1876

JOB |

Energies

Energy Value Units
SCF Done: -557.405731186 Eh
Zero-point correction 0.236126 Eh
Thermal correction to Energy 0.249139 Eh
Thermal correction to Enthalpy 0.250083 Eh
Thermal correction to Gibbs Free Energy 0.195258 Eh
Sum of electronic and zero-point Energies -557.169605 Eh
Sum of electronic and thermal Energies -557.156592 Eh
Sum of electronic and thermal Enthalpies -557.155648 Eh
Sum of electronic and thermal Free Energies -557.210473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3865 -3.0563 0.7321 3.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4904 -90.3496 -71.3509 -5.4293 3.4852 -1.1841

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