GENERAL INFO

Title: 000245836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO
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: -559.806311039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5768 -1.5859 3.4091 3.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7213 -80.5741 -81.7002 6.7935 -11.6375 1.3504

JOB |

Energies

Energy Value Units
SCF Done: -559.806203963 Eh
Zero-point correction 0.283039 Eh
Thermal correction to Energy 0.296094 Eh
Thermal correction to Enthalpy 0.297038 Eh
Thermal correction to Gibbs Free Energy 0.242988 Eh
Sum of electronic and zero-point Energies -559.523165 Eh
Sum of electronic and thermal Energies -559.510110 Eh
Sum of electronic and thermal Enthalpies -559.509166 Eh
Sum of electronic and thermal Free Energies -559.563216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6320 -2.1279 3.0894 3.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1972 -80.1281 -81.7275 8.6957 -10.3223 1.0626

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