GENERAL INFO

Title: 000229855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141291
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: -557.391492756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3222 0.7434 0.5082 1.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3944 -77.0482 -81.4674 -0.2129 -4.9986 0.7354

JOB |

Energies

Energy Value Units
SCF Done: -557.391508165 Eh
Zero-point correction 0.238820 Eh
Thermal correction to Energy 0.250355 Eh
Thermal correction to Enthalpy 0.251299 Eh
Thermal correction to Gibbs Free Energy 0.201083 Eh
Sum of electronic and zero-point Energies -557.152688 Eh
Sum of electronic and thermal Energies -557.141153 Eh
Sum of electronic and thermal Enthalpies -557.140209 Eh
Sum of electronic and thermal Free Energies -557.190426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3195 0.7283 -0.5375 1.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3246 -76.9220 -81.9318 0.9478 -4.0719 -0.6585

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