GENERAL INFO

Title: 000289264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183522
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: -557.427919198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9157 1.5030 -0.8700 6.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0880 -71.2239 -79.2296 11.0160 -1.4823 2.0952

JOB |

Energies

Energy Value Units
SCF Done: -557.427912837 Eh
Zero-point correction 0.239141 Eh
Thermal correction to Energy 0.250801 Eh
Thermal correction to Enthalpy 0.251745 Eh
Thermal correction to Gibbs Free Energy 0.202132 Eh
Sum of electronic and zero-point Energies -557.188772 Eh
Sum of electronic and thermal Energies -557.177112 Eh
Sum of electronic and thermal Enthalpies -557.176168 Eh
Sum of electronic and thermal Free Energies -557.225781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9008 1.5646 0.8625 6.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8614 -71.5067 -79.2013 -11.4771 -1.4368 -2.1056

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