GENERAL INFO

Title: 000274251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO
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: -558.530643143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2599 -0.7987 0.0051 0.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7451 -76.6716 -77.4668 -0.0300 -3.3038 -0.4940

JOB |

Energies

Energy Value Units
SCF Done: -558.530701006 Eh
Zero-point correction 0.256866 Eh
Thermal correction to Energy 0.270798 Eh
Thermal correction to Enthalpy 0.271742 Eh
Thermal correction to Gibbs Free Energy 0.214865 Eh
Sum of electronic and zero-point Energies -558.273835 Eh
Sum of electronic and thermal Energies -558.259903 Eh
Sum of electronic and thermal Enthalpies -558.258959 Eh
Sum of electronic and thermal Free Energies -558.315836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0705 0.7760 0.3132 0.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8991 -77.0263 -78.0361 -0.5591 2.4966 0.8831

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