GENERAL INFO

Title: 000284593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O2
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: -579.675886232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9543 -1.5640 4.0812 5.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8117 -77.6616 -82.7870 4.3367 -9.9177 1.9090

JOB |

Energies

Energy Value Units
SCF Done: -579.675790824 Eh
Zero-point correction 0.269014 Eh
Thermal correction to Energy 0.281978 Eh
Thermal correction to Enthalpy 0.282922 Eh
Thermal correction to Gibbs Free Energy 0.231267 Eh
Sum of electronic and zero-point Energies -579.406777 Eh
Sum of electronic and thermal Energies -579.393813 Eh
Sum of electronic and thermal Enthalpies -579.392869 Eh
Sum of electronic and thermal Free Energies -579.444524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8476 2.0504 3.9391 5.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6016 -78.3732 -82.6409 5.6742 9.6693 -2.7249

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