GENERAL INFO

Title: 000257963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161368
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: -557.429643396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2771 2.6254 2.4901 3.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5000 -79.3113 -84.9335 7.4231 4.7971 -0.8333

JOB |

Energies

Energy Value Units
SCF Done: -557.429634931 Eh
Zero-point correction 0.235578 Eh
Thermal correction to Energy 0.248863 Eh
Thermal correction to Enthalpy 0.249808 Eh
Thermal correction to Gibbs Free Energy 0.196035 Eh
Sum of electronic and zero-point Energies -557.194057 Eh
Sum of electronic and thermal Energies -557.180771 Eh
Sum of electronic and thermal Enthalpies -557.179827 Eh
Sum of electronic and thermal Free Energies -557.233600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0374 3.4952 0.9760 3.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6719 -80.3083 -82.1802 9.9884 3.7893 -1.0702

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