GENERAL INFO

Title: 000221441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132842
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: -557.405673037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3491 -3.7625 0.7070 3.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6650 -75.2700 -80.0656 4.1748 -1.8644 2.8865

JOB |

Energies

Energy Value Units
SCF Done: -557.405685285 Eh
Zero-point correction 0.235539 Eh
Thermal correction to Energy 0.248815 Eh
Thermal correction to Enthalpy 0.249759 Eh
Thermal correction to Gibbs Free Energy 0.194881 Eh
Sum of electronic and zero-point Energies -557.170147 Eh
Sum of electronic and thermal Energies -557.156871 Eh
Sum of electronic and thermal Enthalpies -557.155927 Eh
Sum of electronic and thermal Free Energies -557.210804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3829 3.7257 0.8666 3.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7370 -75.2253 -80.3624 3.3279 1.8319 -2.8302

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